CID 3313698

(rs)-3,4-dcpg

Structural Information

Molecular Formula
C10H9NO6
SMILES
C1=CC(=C(C=C1C(C(=O)O)N)C(=O)O)C(=O)O
InChI
InChI=1S/C10H9NO6/c11-7(10(16)17)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,7H,11H2,(H,12,13)(H,14,15)(H,16,17)
InChIKey
IJVMOGKBEVRBPP-UHFFFAOYSA-N
Compound name
4-[amino(carboxy)methyl]phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

189
Patents

239.04298 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.05026 147.9
[M+Na]+ 262.03220 153.7
[M-H]- 238.03570 147.3
[M+NH4]+ 257.07680 162.2
[M+K]+ 278.00614 152.5
[M+H-H2O]+ 222.04024 142.0
[M+HCOO]- 284.04118 165.7
[M+CH3COO]- 298.05683 188.1
[M+Na-2H]- 260.01765 147.0
[M]+ 239.04243 145.4
[M]- 239.04353 145.4
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