CID 440394

6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid

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]+ 152.034226 125.6
[M+Na]+ 174.016168 134.0
[M-H]- 150.019674 128.6
[M+NH4]+ 169.060773 145.9
[M+K]+ 189.990108 132.0
[M+H-H2O]+ 134.024210 120.6
[M+HCOO]- 196.025151 149.2
[M+CH3COO]- 210.040801 174.6
[M+Na-2H]- 172.001616 131.2
[M]+ 151.02640142 123.1
[M]- 151.02749858 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