CID 5329061

3-guanidino-5-[(z)-hydroxyiminomethyl]benzoic acid

Structural Information

Molecular Formula
C9H10N4O3
SMILES
C1=C(C=C(C=C1C(=O)O)N=C(N)N)/C=N\O
InChI
InChI=1S/C9H10N4O3/c10-9(11)13-7-2-5(4-12-16)1-6(3-7)8(14)15/h1-4,16H,(H,14,15)(H4,10,11,13)/b12-4-
InChIKey
FJVVXNAUTDPDLH-QCDXTXTGSA-N
Compound name
3-(diaminomethylideneamino)-5-[(Z)-hydroxyiminomethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.07529 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08257 146.1
[M+Na]+ 245.06451 152.2
[M-H]- 221.06801 149.4
[M+NH4]+ 240.10911 162.5
[M+K]+ 261.03845 150.6
[M+H-H2O]+ 205.07255 138.8
[M+HCOO]- 267.07349 172.6
[M+CH3COO]- 281.08914 197.4
[M+Na-2H]- 243.04996 149.5
[M]+ 222.07474 142.4
[M]- 222.07584 142.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.