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

literature stripe

Patent stripe

patents stripe