CID 21564

Ethyl 2-(1h-1,3-benzodiazol-2-ylsulfanyl)acetate

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
CCOC(=O)CSC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C11H12N2O2S/c1-2-15-10(14)7-16-11-12-8-5-3-4-6-9(8)13-11/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey
TZMSMSYMMHOSOE-UHFFFAOYSA-N
Compound name
ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

236.06195 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.069226 150.2
[M+Na]+ 259.051168 160.1
[M-H]- 235.054674 151.4
[M+NH4]+ 254.095773 168.4
[M+K]+ 275.025108 156.1
[M+H-H2O]+ 219.059210 143.7
[M+HCOO]- 281.060151 166.8
[M+CH3COO]- 295.075801 185.5
[M+Na-2H]- 257.036616 153.5
[M]+ 236.06140142 155.3
[M]- 236.06249858 155.3
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

patents stripe