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]+ 234.10594 151.6
[M+Na]+ 256.08788 160.5
[M-H]- 232.09138 156.1
[M+NH4]+ 251.13248 169.1
[M+K]+ 272.06182 156.2
[M+H-H2O]+ 216.09592 143.9
[M+HCOO]- 278.09686 169.3
[M+CH3COO]- 292.11251 163.9
[M+Na-2H]- 254.07333 152.0
[M]+ 233.09811 152.8
[M]- 233.09921 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.