CID 13852720

2-(isopropylthio)aniline

Structural Information

Molecular Formula
C9H13NS
SMILES
CC(C)SC1=CC=CC=C1N
InChI
InChI=1S/C9H13NS/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
InChIKey
BZPPEJDGWPFYAL-UHFFFAOYSA-N
Compound name
2-propan-2-ylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

137
Patents

167.07687 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.08415 134.3
[M+Na]+ 190.06609 141.8
[M-H]- 166.06959 137.8
[M+NH4]+ 185.11069 155.2
[M+K]+ 206.04003 138.8
[M+H-H2O]+ 150.07413 128.6
[M+HCOO]- 212.07507 152.8
[M+CH3COO]- 226.09072 181.3
[M+Na-2H]- 188.05154 136.6
[M]+ 167.07632 134.4
[M]- 167.07742 134.4
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