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]+ 225.086986 148.4
[M+Na]+ 247.068928 154.1
[M-H]- 223.072434 148.7
[M+NH4]+ 242.113533 163.8
[M+K]+ 263.042868 152.2
[M+H-H2O]+ 207.076970 142.1
[M+HCOO]- 269.077911 168.5
[M+CH3COO]- 283.093561 190.4
[M+Na-2H]- 245.054376 148.3
[M]+ 224.07916142 144.5
[M]- 224.08025858 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.