CID 2780659

3-chloro-2-[(4-methylphenyl)sulfanyl]aniline

Structural Information

Molecular Formula
C13H12ClNS
SMILES
CC1=CC=C(C=C1)SC2=C(C=CC=C2Cl)N
InChI
InChI=1S/C13H12ClNS/c1-9-5-7-10(8-6-9)16-13-11(14)3-2-4-12(13)15/h2-8H,15H2,1H3
InChIKey
SNUKATAODXKQMW-UHFFFAOYSA-N
Compound name
3-chloro-2-(4-methylphenyl)sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

249.0379 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.04518 151.6
[M+Na]+ 272.02712 161.7
[M-H]- 248.03062 158.6
[M+NH4]+ 267.07172 170.3
[M+K]+ 288.00106 154.9
[M+H-H2O]+ 232.03516 145.9
[M+HCOO]- 294.03610 167.0
[M+CH3COO]- 308.05175 164.7
[M+Na-2H]- 270.01257 154.0
[M]+ 249.03735 154.2
[M]- 249.03845 154.2
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