CID 496255

Nsc683565

Structural Information

Molecular Formula
C18H12N4O2S
SMILES
C1=CC=C(C=C1)N2C(=O)C3C(C2=O)C(NC3C4=CSC=C4)(C#N)C#N
InChI
InChI=1S/C18H12N4O2S/c19-9-18(10-20)14-13(15(21-18)11-6-7-25-8-11)16(23)22(17(14)24)12-4-2-1-3-5-12/h1-8,13-15,21H
InChIKey
HKMRFGILPPETFM-UHFFFAOYSA-N
Compound name
4,6-dioxo-5-phenyl-1-thiophen-3-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.06808 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07536 193.6
[M+Na]+ 371.05730 206.8
[M-H]- 347.06080 198.6
[M+NH4]+ 366.10190 205.8
[M+K]+ 387.03124 196.5
[M+H-H2O]+ 331.06534 177.8
[M+HCOO]- 393.06628 199.6
[M+CH3COO]- 407.08193 199.2
[M+Na-2H]- 369.04275 188.4
[M]+ 348.06753 186.0
[M]- 348.06863 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.