PubChemLite - 99504-80-0 (C19H15N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)/N=C/C4=CC(=CC=C4)[N+](=O)[O-])C

InChI

InChI=1S/C19H15N5O3S/c1-10-7-11(2)21-18-15(10)16-17(28-18)19(25)23(12(3)22-16)20-9-13-5-4-6-14(8-13)24(26)27/h4-9H,1-3H3/b20-9+

InChIKey

DOTKKYAIARUEAK-AWQFTUOYSA-N

Compound name

4,11,13-trimethyl-5-[(E)-(3-nitrophenyl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

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]+	394.09685	191.7
[M+Na]+	416.07879	203.1
[M-H]-	392.08229	199.5
[M+NH4]+	411.12339	203.3
[M+K]+	432.05273	192.2
[M+H-H2O]+	376.08683	186.5
[M+HCOO]-	438.08777	210.5
[M+CH3COO]-	452.10342	220.6
[M+Na-2H]-	414.06424	197.5
[M]+	393.08902	197.4
[M]-	393.09012	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.09685

191.7

[M+Na]+

416.07879

203.1

[M-H]-

392.08229

199.5

[M+NH4]+

411.12339

203.3

[M+K]+

432.05273

192.2

[M+H-H2O]+

376.08683

186.5

[M+HCOO]-

438.08777

210.5

[M+CH3COO]-

452.10342

220.6

[M+Na-2H]-

414.06424

197.5

[M]+

393.08902

197.4

[M]-

393.09012

197.4

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

99504-80-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe