CID 474092

178980-28-4

Structural Information

Molecular Formula
C17H20Cl2N4O4S
SMILES
CC(C)C1=C(N(C(=N1)COC(=O)N)CCOC(=O)N)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C17H20Cl2N4O4S/c1-9(2)14-15(28-12-6-10(18)5-11(19)7-12)23(3-4-26-16(20)24)13(22-14)8-27-17(21)25/h5-7,9H,3-4,8H2,1-2H3,(H2,20,24)(H2,21,25)
InChIKey
QQMPVOKGVMCXRC-UHFFFAOYSA-N
Compound name
2-[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

446.05823 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06551 198.8
[M+Na]+ 469.04745 206.4
[M-H]- 445.05095 202.5
[M+NH4]+ 464.09205 208.4
[M+K]+ 485.02139 200.9
[M+H-H2O]+ 429.05549 192.1
[M+HCOO]- 491.05643 204.7
[M+CH3COO]- 505.07208 230.2
[M+Na-2H]- 467.03290 192.5
[M]+ 446.05768 206.9
[M]- 446.05878 206.9
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

No patent data available for this compound.