CID 3004248

Nsc640351

Structural Information

Molecular Formula
C12H7F3N4O5S
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NC(=O)C(=O)C2C(=O)NC(=S)N2
InChI
InChI=1S/C12H7F3N4O5S/c13-12(14,15)4-1-2-5(6(3-4)19(23)24)16-10(22)8(20)7-9(21)18-11(25)17-7/h1-3,7H,(H,16,22)(H2,17,18,21,25)
InChIKey
PUUCYBHJCJWIQX-UHFFFAOYSA-N
Compound name
N-[2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-2-(5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

376.0089 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.01618 172.1
[M+Na]+ 398.99812 177.4
[M-H]- 375.00162 170.1
[M+NH4]+ 394.04272 180.5
[M+K]+ 414.97206 167.7
[M+H-H2O]+ 359.00616 167.3
[M+HCOO]- 421.00710 180.9
[M+CH3COO]- 435.02275 202.8
[M+Na-2H]- 396.98357 172.6
[M]+ 376.00835 163.1
[M]- 376.00945 163.1
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