PubChemLite - 1185885-86-2 (C30H40N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CN1C(=C2C(=C(N(C2=O)CC(CC)CCCC)C3=CC=CS3)C1=O)C4=CC=CS4

InChI

InChI=1S/C30H40N2O2S2/c1-5-9-13-21(7-3)19-31-27(23-15-11-17-35-23)25-26(29(31)33)28(24-16-12-18-36-24)32(30(25)34)20-22(8-4)14-10-6-2/h11-12,15-18,21-22H,5-10,13-14,19-20H2,1-4H3

InChIKey

BTJNHAWTSFHBBN-UHFFFAOYSA-N

Compound name

2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-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]+	525.26038	235.0
[M+Na]+	547.24232	243.1
[M-H]-	523.24582	245.0
[M+NH4]+	542.28692	248.9
[M+K]+	563.21626	237.5
[M+H-H2O]+	507.25036	230.7
[M+HCOO]-	569.25130	245.4
[M+CH3COO]-	583.26695	245.1
[M+Na-2H]-	545.22777	220.6
[M]+	524.25255	247.6
[M]-	524.25365	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.26038

235.0

[M+Na]+

547.24232

243.1

[M-H]-

523.24582

245.0

[M+NH4]+

542.28692

248.9

[M+K]+

563.21626

237.5

[M+H-H2O]+

507.25036

230.7

[M+HCOO]-

569.25130

245.4

[M+CH3COO]-

583.26695

245.1

[M+Na-2H]-

545.22777

220.6

[M]+

524.25255

247.6

[M]-

524.25365

247.6

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

1185885-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe