PubChemLite - 2,2-bis(methylsulfanyl)-4-(4-nitrophenyl)[?]-4,4-diol (C17H13N5O5S2)

Structural Information

Molecular Formula

SMILES

CSC1=NC2=C(C(C3=C(O2)N=C(NC3=O)SC)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)N1

InChI

InChI=1S/C17H13N5O5S2/c1-28-16-18-12(23)10-9(7-3-5-8(6-4-7)22(25)26)11-13(24)19-17(29-2)21-15(11)27-14(10)20-16/h3-6,9H,1-2H3,(H,18,20,23)(H,19,21,24)

InChIKey

NIYRHYITCUBDJF-UHFFFAOYSA-N

Compound name

5,13-bis(methylsulfanyl)-9-(4-nitrophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	432.04308	189.0
[M+Na]+	454.02502	197.9
[M-H]-	430.02852	190.6
[M+NH4]+	449.06962	192.6
[M+K]+	469.99896	185.8
[M+H-H2O]+	414.03306	184.5
[M+HCOO]-	476.03400	192.9
[M+CH3COO]-	490.04965	216.4
[M+Na-2H]-	452.01047	196.0
[M]+	431.03525	189.9
[M]-	431.03635	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.04308

189.0

[M+Na]+

454.02502

197.9

[M-H]-

430.02852

190.6

[M+NH4]+

449.06962

192.6

[M+K]+

469.99896

185.8

[M+H-H2O]+

414.03306

184.5

[M+HCOO]-

476.03400

192.9

[M+CH3COO]-

490.04965

216.4

[M+Na-2H]-

452.01047

196.0

[M]+

431.03525

189.9

[M]-

431.03635

189.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,2-bis(methylsulfanyl)-4-(4-nitrophenyl)[?]-4,4-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe