CID 474007

178979-91-4

Structural Information

Molecular Formula
C15H15ClN4O2S
SMILES
CC(C#N)C1=C(N(C(=N1)COC(=O)N)C)SC2=CC(=CC=C2)Cl
InChI
InChI=1S/C15H15ClN4O2S/c1-9(7-17)13-14(23-11-5-3-4-10(16)6-11)20(2)12(19-13)8-22-15(18)21/h3-6,9H,8H2,1-2H3,(H2,18,21)
InChIKey
HCPYXEGPJDJDPK-UHFFFAOYSA-N
Compound name
[5-(3-chlorophenyl)sulfanyl-4-(1-cyanoethyl)-1-methylimidazol-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

350.06042 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06770 183.1
[M+Na]+ 373.04964 193.8
[M-H]- 349.05314 186.5
[M+NH4]+ 368.09424 195.0
[M+K]+ 389.02358 188.3
[M+H-H2O]+ 333.05768 168.9
[M+HCOO]- 395.05862 191.5
[M+CH3COO]- 409.07427 220.9
[M+Na-2H]- 371.03509 179.3
[M]+ 350.05987 183.1
[M]- 350.06097 183.1
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