CID 473983

2-aminomethyl-4-isopropyl-1-methyl-5-phenylthioimidazole

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

6
Patents

261.12997 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.13725 160.5
[M+Na]+ 284.11919 169.4
[M-H]- 260.12269 165.0
[M+NH4]+ 279.16379 177.2
[M+K]+ 300.09313 164.5
[M+H-H2O]+ 244.12723 152.7
[M+HCOO]- 306.12817 177.4
[M+CH3COO]- 320.14382 199.4
[M+Na-2H]- 282.10464 159.2
[M]+ 261.12942 162.7
[M]- 261.13052 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