CID 473963

178979-44-7

Structural Information

Molecular Formula
C17H22ClN3O2S
SMILES
CCCN1C(=NC(=C1SC2=CC(=CC=C2)Cl)C(C)C)COC(=O)N
InChI
InChI=1S/C17H22ClN3O2S/c1-4-8-21-14(10-23-17(19)22)20-15(11(2)3)16(21)24-13-7-5-6-12(18)9-13/h5-7,9,11H,4,8,10H2,1-3H3,(H2,19,22)
InChIKey
VVJOFNLPPGGVCZ-UHFFFAOYSA-N
Compound name
[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-propylimidazol-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

367.11212 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11940 186.0
[M+Na]+ 390.10134 194.4
[M-H]- 366.10484 190.3
[M+NH4]+ 385.14594 199.1
[M+K]+ 406.07528 188.5
[M+H-H2O]+ 350.10938 178.4
[M+HCOO]- 412.11032 196.8
[M+CH3COO]- 426.12597 216.6
[M+Na-2H]- 388.08679 181.4
[M]+ 367.11157 193.0
[M]- 367.11267 193.0
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