CID 3642065

4-{[(pyridin-3-yl)methyl]sulfanyl}aniline

Structural Information

Molecular Formula
C12H12N2S
SMILES
C1=CC(=CN=C1)CSC2=CC=C(C=C2)N
InChI
InChI=1S/C12H12N2S/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8H,9,13H2
InChIKey
MMBPOQASTKXFCX-UHFFFAOYSA-N
Compound name
4-(pyridin-3-ylmethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

216.07211 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.079386 144.7
[M+Na]+ 239.061328 153.0
[M-H]- 215.064834 149.9
[M+NH4]+ 234.105933 162.0
[M+K]+ 255.035268 147.7
[M+H-H2O]+ 199.069370 137.1
[M+HCOO]- 261.070311 163.9
[M+CH3COO]- 275.085961 157.3
[M+Na-2H]- 237.046776 149.7
[M]+ 216.07156142 144.6
[M]- 216.07265858 144.6
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