CID 481117

Ethyl 1-(3h-benzimidazol-5-ylsulfonyl)pyrrole-2-carboxylate

Structural Information

Molecular Formula
C14H13N3O4S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=CC3=C(C=C2)N=CN3
InChI
InChI=1S/C14H13N3O4S/c1-2-21-14(18)13-4-3-7-17(13)22(19,20)10-5-6-11-12(8-10)16-9-15-11/h3-9H,2H2,1H3,(H,15,16)
InChIKey
UVYMCWVOZHENRB-UHFFFAOYSA-N
Compound name
ethyl 1-(3H-benzimidazol-5-ylsulfonyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.06268 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06996 172.6
[M+Na]+ 342.05190 183.7
[M-H]- 318.05540 177.0
[M+NH4]+ 337.09650 187.6
[M+K]+ 358.02584 179.6
[M+H-H2O]+ 302.05994 166.1
[M+HCOO]- 364.06088 188.4
[M+CH3COO]- 378.07653 197.7
[M+Na-2H]- 340.03735 174.5
[M]+ 319.06213 179.0
[M]- 319.06323 179.0
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.