CID 473958

Schembl6961716

Structural Information

Molecular Formula
C16H20N4O4S
SMILES
CCN1C(=NC(=C1SC2=CC=CC(=C2)[N+](=O)[O-])C(C)C)COC(=O)N
InChI
InChI=1S/C16H20N4O4S/c1-4-19-13(9-24-16(17)21)18-14(10(2)3)15(19)25-12-7-5-6-11(8-12)20(22)23/h5-8,10H,4,9H2,1-3H3,(H2,17,21)
InChIKey
QNIIQZIYBPZDCS-UHFFFAOYSA-N
Compound name
[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

364.1205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12778 183.6
[M+Na]+ 387.10972 189.3
[M-H]- 363.11322 188.0
[M+NH4]+ 382.15432 194.4
[M+K]+ 403.08366 181.4
[M+H-H2O]+ 347.11776 179.4
[M+HCOO]- 409.11870 200.2
[M+CH3COO]- 423.13435 211.1
[M+Na-2H]- 385.09517 182.8
[M]+ 364.11995 185.8
[M]- 364.12105 185.8
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