PubChemLite - Nsc664702 (C29H21NS3)

Structural Information

Molecular Formula

SMILES

C=CCC1(SC2=C(C3=CC=CC=C3C=C2)C4=C(S1)C=CC5=CC=CC=C54)SC6=CC=CC=N6

InChI

InChI=1S/C29H21NS3/c1-2-18-29(33-26-13-7-8-19-30-26)31-24-16-14-20-9-3-5-11-22(20)27(24)28-23-12-6-4-10-21(23)15-17-25(28)32-29/h2-17,19H,1,18H2

InChIKey

UMQNVHSACBSHET-UHFFFAOYSA-N

Compound name

2-[(13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine

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]+	480.09090	217.0
[M+Na]+	502.07284	225.6
[M-H]-	478.07634	223.4
[M+NH4]+	497.11744	228.6
[M+K]+	518.04678	218.8
[M+H-H2O]+	462.08088	210.3
[M+HCOO]-	524.08182	219.2
[M+CH3COO]-	538.09747	223.0
[M+Na-2H]-	500.05829	222.8
[M]+	479.08307	217.0
[M]-	479.08417	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.09090

217.0

[M+Na]+

502.07284

225.6

[M-H]-

478.07634

223.4

[M+NH4]+

497.11744

228.6

[M+K]+

518.04678

218.8

[M+H-H2O]+

462.08088

210.3

[M+HCOO]-

524.08182

219.2

[M+CH3COO]-

538.09747

223.0

[M+Na-2H]-

500.05829

222.8

[M]+

479.08307

217.0

[M]-

479.08417

217.0

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

Nsc664702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe