CID 473983

178979-65-2

Structural Information

Molecular Formula
C14H19N3S
SMILES
CC(C)C1=C(N(C(=N1)CN)C)SC2=CC=CC=C2
InChI
InChI=1S/C14H19N3S/c1-10(2)13-14(17(3)12(9-15)16-13)18-11-7-5-4-6-8-11/h4-8,10H,9,15H2,1-3H3
InChIKey
PDTVLVBEWJRMQE-UHFFFAOYSA-N
Compound name
(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

261.12997 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.137246 160.5
[M+Na]+ 284.119188 169.4
[M-H]- 260.122694 165.0
[M+NH4]+ 279.163793 177.2
[M+K]+ 300.093128 164.5
[M+H-H2O]+ 244.127230 152.7
[M+HCOO]- 306.128171 177.4
[M+CH3COO]- 320.143821 199.4
[M+Na-2H]- 282.104636 159.2
[M]+ 261.12942142 162.7
[M]- 261.13051858 162.7
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