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

60
Patents

249.0379 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.045176 151.6
[M+Na]+ 272.027118 161.7
[M-H]- 248.030624 158.6
[M+NH4]+ 267.071723 170.3
[M+K]+ 288.001058 154.9
[M+H-H2O]+ 232.035160 145.9
[M+HCOO]- 294.036101 167.0
[M+CH3COO]- 308.051751 164.7
[M+Na-2H]- 270.012566 154.0
[M]+ 249.03735142 154.2
[M]- 249.03844858 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