CID 3364666

Db03342

Structural Information

Molecular Formula
C10H14N4O3
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(N)N
InChI
InChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)
InChIKey
HIXHCUDMJUERSJ-UHFFFAOYSA-N
Compound name
4-acetamido-3-(diaminomethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.1066 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.11388 152.5
[M+Na]+ 261.09582 157.0
[M-H]- 237.09932 154.2
[M+NH4]+ 256.14042 167.4
[M+K]+ 277.06976 155.7
[M+H-H2O]+ 221.10386 145.2
[M+HCOO]- 283.10480 175.9
[M+CH3COO]- 297.12045 200.8
[M+Na-2H]- 259.08127 153.5
[M]+ 238.10605 147.4
[M]- 238.10715 147.4
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.