CID 440394

6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate

Structural Information

Molecular Formula
C7H5NO3
SMILES
C1=CC(=O)C(=N)C(=C1)C(=O)O
InChI
InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)
InChIKey
BQEPLNUEGNSUTM-UHFFFAOYSA-N
Compound name
6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

151.02695 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.03423 125.6
[M+Na]+ 174.01617 134.0
[M-H]- 150.01967 128.6
[M+NH4]+ 169.06077 145.9
[M+K]+ 189.99011 132.0
[M+H-H2O]+ 134.02421 120.6
[M+HCOO]- 196.02515 149.2
[M+CH3COO]- 210.04080 174.6
[M+Na-2H]- 172.00162 131.2
[M]+ 151.02640 123.1
[M]- 151.02750 123.1
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