CID 473957

178979-38-9

Structural Information

Molecular Formula
C17H20N4O4S
SMILES
CC(C)C1=C(N(C(=N1)COC(=O)N)CC=C)SC2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H20N4O4S/c1-4-8-20-14(10-25-17(18)22)19-15(11(2)3)16(20)26-13-7-5-6-12(9-13)21(23)24/h4-7,9,11H,1,8,10H2,2-3H3,(H2,18,22)
InChIKey
OHMZISYZPMAOGU-UHFFFAOYSA-N
Compound name
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-prop-2-enylimidazol-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

376.1205 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.12778 187.7
[M+Na]+ 399.10972 193.1
[M-H]- 375.11322 191.8
[M+NH4]+ 394.15432 197.8
[M+K]+ 415.08366 184.4
[M+H-H2O]+ 359.11776 183.3
[M+HCOO]- 421.11870 204.0
[M+CH3COO]- 435.13435 213.1
[M+Na-2H]- 397.09517 186.3
[M]+ 376.11995 189.5
[M]- 376.12105 189.5
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