CID 2405008

2-(1h-1,3-benzodiazol-2-ylsulfanyl)aniline

Structural Information

Molecular Formula
C13H11N3S
SMILES
C1=CC=C(C(=C1)N)SC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C13H11N3S/c14-9-5-1-4-8-12(9)17-13-15-10-6-2-3-7-11(10)16-13/h1-8H,14H2,(H,15,16)
InChIKey
VLHPFZVRLRXVEL-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

241.06737 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07465 149.3
[M+Na]+ 264.05659 160.5
[M-H]- 240.06009 153.8
[M+NH4]+ 259.10119 167.0
[M+K]+ 280.03053 153.6
[M+H-H2O]+ 224.06463 142.3
[M+HCOO]- 286.06557 167.8
[M+CH3COO]- 300.08122 162.0
[M+Na-2H]- 262.04204 154.4
[M]+ 241.06682 150.2
[M]- 241.06792 150.2
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