CID 61263872

1247635-33-1

Structural Information

Molecular Formula
C12H15N3S
SMILES
CC(C1=CC(=CC=C1)N)SC2=NC=CN2C
InChI
InChI=1S/C12H15N3S/c1-9(10-4-3-5-11(13)8-10)16-12-14-6-7-15(12)2/h3-9H,13H2,1-2H3
InChIKey
WAGIIXPVQHVZRC-UHFFFAOYSA-N
Compound name
3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.09866 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.105936 151.6
[M+Na]+ 256.087878 160.5
[M-H]- 232.091384 156.1
[M+NH4]+ 251.132483 169.1
[M+K]+ 272.061818 156.2
[M+H-H2O]+ 216.095920 143.9
[M+HCOO]- 278.096861 169.3
[M+CH3COO]- 292.112511 163.9
[M+Na-2H]- 254.073326 152.0
[M]+ 233.09811142 152.8
[M]- 233.09920858 152.8
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

No patent data available for this compound.