CID 2738240

Maybridge4_003814

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3NC2=S
InChI
InChI=1S/C16H14N2O2S/c1-2-20-15(19)11-7-9-12(10-8-11)18-14-6-4-3-5-13(14)17-16(18)21/h3-10H,2H2,1H3,(H,17,21)
InChIKey
LKLKMJUQNDXMTH-UHFFFAOYSA-N
Compound name
ethyl 4-(2-sulfanylidene-3H-benzimidazol-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

298.0776 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.084876 167.0
[M+Na]+ 321.066818 178.2
[M-H]- 297.070324 172.1
[M+NH4]+ 316.111423 182.8
[M+K]+ 337.040758 171.7
[M+H-H2O]+ 281.074860 159.7
[M+HCOO]- 343.075801 183.6
[M+CH3COO]- 357.091451 179.0
[M+Na-2H]- 319.052266 168.9
[M]+ 298.07705142 171.5
[M]- 298.07814858 171.5
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

No patent data available for this compound.