CID 2735747

179104-32-6

Structural Information

Molecular Formula
C9H12ClNS
SMILES
CC(C)SC1=C(C=CC=C1Cl)N
InChI
InChI=1S/C9H12ClNS/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3
InChIKey
HJYRCWDQTVQNJV-UHFFFAOYSA-N
Compound name
3-chloro-2-propan-2-ylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

201.0379 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04518 139.8
[M+Na]+ 224.02712 148.8
[M-H]- 200.03062 143.6
[M+NH4]+ 219.07172 160.4
[M+K]+ 240.00106 144.0
[M+H-H2O]+ 184.03516 135.4
[M+HCOO]- 246.03610 153.7
[M+CH3COO]- 260.05175 186.2
[M+Na-2H]- 222.01257 141.0
[M]+ 201.03735 142.1
[M]- 201.03845 142.1
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