CID 137935583

2248360-45-2

Structural Information

Molecular Formula
C10H12N2O4
SMILES
C1=CC(=C(C=C1C(CN)N)C(=O)O)C(=O)O
InChI
InChI=1S/C10H12N2O4/c11-4-8(12)5-1-2-6(9(13)14)7(3-5)10(15)16/h1-3,8H,4,11-12H2,(H,13,14)(H,15,16)
InChIKey
QVWIUXFOYIUWEN-UHFFFAOYSA-N
Compound name
4-(1,2-diaminoethyl)phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.07971 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08699 148.4
[M+Na]+ 247.06893 154.1
[M-H]- 223.07243 148.7
[M+NH4]+ 242.11353 163.8
[M+K]+ 263.04287 152.2
[M+H-H2O]+ 207.07697 142.1
[M+HCOO]- 269.07791 168.5
[M+CH3COO]- 283.09356 190.4
[M+Na-2H]- 245.05438 148.3
[M]+ 224.07916 144.5
[M]- 224.08026 144.5
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.