CID 3055104

Brn 0859689

Structural Information

Molecular Formula
C16H17N3O5S
SMILES
CCCCN1C2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N=C1C3=CC=CO3
InChI
InChI=1S/C16H17N3O5S/c1-2-3-6-19-14-11(18-15(19)12-5-4-7-24-12)8-10(16(20)21)9-13(14)25(17,22)23/h4-5,7-9H,2-3,6H2,1H3,(H,20,21)(H2,17,22,23)
InChIKey
ZRSCOPYXTKNHMY-UHFFFAOYSA-N
Compound name
1-butyl-2-(furan-2-yl)-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0889 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09618 183.3
[M+Na]+ 386.07812 193.7
[M-H]- 362.08162 189.3
[M+NH4]+ 381.12272 196.2
[M+K]+ 402.05206 190.5
[M+H-H2O]+ 346.08616 177.4
[M+HCOO]- 408.08710 199.3
[M+CH3COO]- 422.10275 211.0
[M+Na-2H]- 384.06357 184.0
[M]+ 363.08835 191.0
[M]- 363.08945 191.0
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.