CID 3004334

Nsc646361

Structural Information

Molecular Formula
C12H10N4O5S
SMILES
CC1=CC(=C(C=C1)NC(=O)C(=O)C2C(=O)NC(=S)N2)[N+](=O)[O-]
InChI
InChI=1S/C12H10N4O5S/c1-5-2-3-6(7(4-5)16(20)21)13-11(19)9(17)8-10(18)15-12(22)14-8/h2-4,8H,1H3,(H,13,19)(H2,14,15,18,22)
InChIKey
PXMHQJUCBBESNA-UHFFFAOYSA-N
Compound name
N-(4-methyl-2-nitrophenyl)-2-oxo-2-(5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.04448 167.7
[M+Na]+ 345.02642 172.8
[M-H]- 321.02992 169.7
[M+NH4]+ 340.07102 178.4
[M+K]+ 361.00036 163.6
[M+H-H2O]+ 305.03446 165.0
[M+HCOO]- 367.03540 181.1
[M+CH3COO]- 381.05105 195.2
[M+Na-2H]- 343.01187 167.7
[M]+ 322.03665 162.5
[M]- 322.03775 162.5
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

No patent data available for this compound.