CID 2772526

1-ethyl-1h-1,3-benzodiazole-2-sulfonic acid

Structural Information

Molecular Formula
C9H10N2O3S
SMILES
CCN1C2=CC=CC=C2N=C1S(=O)(=O)O
InChI
InChI=1S/C9H10N2O3S/c1-2-11-8-6-4-3-5-7(8)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,12,13,14)
InChIKey
CPFYRNMZRZTXRQ-UHFFFAOYSA-N
Compound name
1-ethylbenzimidazole-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

226.04121 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04849 146.4
[M+Na]+ 249.03043 158.7
[M-H]- 225.03393 148.6
[M+NH4]+ 244.07503 165.3
[M+K]+ 265.00437 154.9
[M+H-H2O]+ 209.03847 141.0
[M+HCOO]- 271.03941 163.4
[M+CH3COO]- 285.05506 182.3
[M+Na-2H]- 247.01588 152.0
[M]+ 226.04066 152.1
[M]- 226.04176 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe