CID 506095

3-((aminoiminomethyl)amino)-4-((2-methylpropionyl)amino)benzoic acid

Structural Information

Molecular Formula
C12H16N4O3
SMILES
CC(C)C(=O)NC1=C(C=C(C=C1)C(=O)O)N=C(N)N
InChI
InChI=1S/C12H16N4O3/c1-6(2)10(17)15-8-4-3-7(11(18)19)5-9(8)16-12(13)14/h3-6H,1-2H3,(H,15,17)(H,18,19)(H4,13,14,16)
InChIKey
IYFYODMNIXXTJJ-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-4-(2-methylpropanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

264.12225 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12953 161.4
[M+Na]+ 287.11147 165.6
[M-H]- 263.11497 164.2
[M+NH4]+ 282.15607 175.9
[M+K]+ 303.08541 164.6
[M+H-H2O]+ 247.11951 153.7
[M+HCOO]- 309.12045 184.8
[M+CH3COO]- 323.13610 208.5
[M+Na-2H]- 285.09692 160.6
[M]+ 264.12170 157.4
[M]- 264.12280 157.4
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.