CID 135554470

Oe-78

Structural Information

Molecular Formula
C6H10N4O4
SMILES
C1CC(N/C(=N\[N+](=O)[O-])/NC1)C(=O)O
InChI
InChI=1S/C6H10N4O4/c11-5(12)4-2-1-3-7-6(8-4)9-10(13)14/h4H,1-3H2,(H,11,12)(H2,7,8,9)
InChIKey
FJWMOVGCXKOKPT-UHFFFAOYSA-N
Compound name
(2Z)-2-nitroimino-1,3-diazepane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.0702 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.07748 138.6
[M+Na]+ 225.05942 140.9
[M-H]- 201.06292 137.9
[M+NH4]+ 220.10402 151.0
[M+K]+ 241.03336 140.6
[M+H-H2O]+ 185.06746 134.6
[M+HCOO]- 247.06840 155.7
[M+CH3COO]- 261.08405 175.2
[M+Na-2H]- 223.04487 144.2
[M]+ 202.06965 126.9
[M]- 202.07075 126.9
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.