CID 474069

178980-69-3

Structural Information

Molecular Formula
C22H22Cl2N4O4S
SMILES
CC(C)C1=C(N(C(=N1)CCOC(=O)N)CC2=CC=C(C=C2)[N+](=O)[O-])SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C22H22Cl2N4O4S/c1-13(2)20-21(33-18-10-15(23)9-16(24)11-18)27(19(26-20)7-8-32-22(25)29)12-14-3-5-17(6-4-14)28(30)31/h3-6,9-11,13H,7-8,12H2,1-2H3,(H2,25,29)
InChIKey
GDQPXQLXGBFNGN-UHFFFAOYSA-N
Compound name
2-[5-(3,5-dichlorophenyl)sulfanyl-1-[(4-nitrophenyl)methyl]-4-propan-2-ylimidazol-2-yl]ethyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

508.07388 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.08116 217.3
[M+Na]+ 531.06310 222.7
[M-H]- 507.06660 223.7
[M+NH4]+ 526.10770 223.3
[M+K]+ 547.03704 212.0
[M+H-H2O]+ 491.07114 213.2
[M+HCOO]- 553.07208 223.4
[M+CH3COO]- 567.08773 234.2
[M+Na-2H]- 529.04855 213.6
[M]+ 508.07333 223.2
[M]- 508.07443 223.2
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.