CID 3009959

1h-benzimidazol-2-yl(phenyl)methanethiol

Structural Information

Molecular Formula
C14H12N2S
SMILES
C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3N2)S
InChI
InChI=1S/C14H12N2S/c17-13(10-6-2-1-3-7-10)14-15-11-8-4-5-9-12(11)16-14/h1-9,13,17H,(H,15,16)
InChIKey
RIZNAIVMXSZONG-UHFFFAOYSA-N
Compound name
1H-benzimidazol-2-yl(phenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

240.07211 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07939 150.9
[M+Na]+ 263.06133 161.2
[M-H]- 239.06483 155.5
[M+NH4]+ 258.10593 168.8
[M+K]+ 279.03527 155.2
[M+H-H2O]+ 223.06937 143.8
[M+HCOO]- 285.07031 167.5
[M+CH3COO]- 299.08596 163.5
[M+Na-2H]- 261.04678 155.1
[M]+ 240.07156 152.6
[M]- 240.07266 152.6
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