CID 473978

178981-67-4

Structural Information

Molecular Formula
C14H18ClN3S
SMILES
CC(C)C1=C(N(C(=N1)CN)C)SC2=CC(=CC=C2)Cl
InChI
InChI=1S/C14H18ClN3S/c1-9(2)13-14(18(3)12(8-16)17-13)19-11-6-4-5-10(15)7-11/h4-7,9H,8,16H2,1-3H3
InChIKey
SQGZLXYJGGNIMH-UHFFFAOYSA-N
Compound name
[5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

295.091 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09828 167.3
[M+Na]+ 318.08022 177.6
[M-H]- 294.08372 171.9
[M+NH4]+ 313.12482 183.7
[M+K]+ 334.05416 171.2
[M+H-H2O]+ 278.08826 160.3
[M+HCOO]- 340.08920 179.5
[M+CH3COO]- 354.10485 204.2
[M+Na-2H]- 316.06567 164.7
[M]+ 295.09045 171.8
[M]- 295.09155 171.8
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

patents stripe