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

0
References

8
Patents

241.06737 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.074646 149.3
[M+Na]+ 264.056588 160.5
[M-H]- 240.060094 153.8
[M+NH4]+ 259.101193 167.0
[M+K]+ 280.030528 153.6
[M+H-H2O]+ 224.064630 142.3
[M+HCOO]- 286.065571 167.8
[M+CH3COO]- 300.081221 162.0
[M+Na-2H]- 262.042036 154.4
[M]+ 241.06682142 150.2
[M]- 241.06791858 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