CID 52239

63101-32-6

Structural Information

Molecular Formula
C9H11N5O2
SMILES
C1=CC(=CC=C1C(=O)O)N=C(N)N=C(N)N
InChI
InChI=1S/C9H11N5O2/c10-8(11)14-9(12)13-6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)(H6,10,11,12,13,14)
InChIKey
SQVQYPFROZNYOG-UHFFFAOYSA-N
Compound name
4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

221.09128 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09856 147.5
[M+Na]+ 244.08050 152.1
[M-H]- 220.08400 151.4
[M+NH4]+ 239.12510 163.7
[M+K]+ 260.05444 151.3
[M+H-H2O]+ 204.08854 139.5
[M+HCOO]- 266.08948 174.7
[M+CH3COO]- 280.10513 201.5
[M+Na-2H]- 242.06595 150.0
[M]+ 221.09073 141.4
[M]- 221.09183 141.4
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.