CID 9589487

113597-40-3

Structural Information

Molecular Formula
C11H14N6O7
SMILES
CCOC(=O)/C(=C/N/N=C/1\C(C(=O)N(C(=O)N1C)C)N=O)/[N+](=O)[O-]
InChI
InChI=1S/C11H14N6O7/c1-4-24-10(19)6(17(22)23)5-12-13-8-7(14-21)9(18)16(3)11(20)15(8)2/h5,7,12H,4H2,1-3H3/b6-5-,13-8+
InChIKey
KNWKWXGDPFKYHT-AVHOOITRSA-N
Compound name
ethyl (Z)-3-[(2E)-2-(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)hydrazinyl]-2-nitroprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0924 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09968 168.0
[M+Na]+ 365.08162 173.3
[M-H]- 341.08512 171.8
[M+NH4]+ 360.12622 178.2
[M+K]+ 381.05556 169.5
[M+H-H2O]+ 325.08966 163.9
[M+HCOO]- 387.09060 192.0
[M+CH3COO]- 401.10625 216.1
[M+Na-2H]- 363.06707 172.2
[M]+ 342.09185 168.3
[M]- 342.09295 168.3
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.