CID 3000742

2-(cyanoacetyl)-n-(2-mercapto-5-benzimidazolyl)-5-benzofuransulfonamide

Structural Information

Molecular Formula
C18H12N4O4S2
SMILES
C1=CC2=C(C=C1NS(=O)(=O)C3=CC4=C(C=C3)C=C(O4)C(=O)CC#N)NC(=S)N2
InChI
InChI=1S/C18H12N4O4S2/c19-6-5-15(23)17-7-10-1-3-12(9-16(10)26-17)28(24,25)22-11-2-4-13-14(8-11)21-18(27)20-13/h1-4,7-9,22H,5H2,(H2,20,21,27)
InChIKey
ZXXVVIRDDUFARO-UHFFFAOYSA-N
Compound name
2-(2-cyanoacetyl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1-benzofuran-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.03 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.03728 212.4
[M+Na]+ 435.01922 226.4
[M-H]- 411.02272 216.5
[M+NH4]+ 430.06382 222.6
[M+K]+ 450.99316 218.5
[M+H-H2O]+ 395.02726 200.7
[M+HCOO]- 457.02820 219.5
[M+CH3COO]- 471.04385 219.8
[M+Na-2H]- 433.00467 213.3
[M]+ 412.02945 213.0
[M]- 412.03055 213.0
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.