CID 3855142

54185-33-0

Structural Information

Molecular Formula
C11H8N2O5
SMILES
C1C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H8N2O5/c14-8-5-9(15)13(11(18)12-8)7-3-1-6(2-4-7)10(16)17/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKey
SKYMCNSGBAFSNC-UHFFFAOYSA-N
Compound name
4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

248.04332 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.050596 150.6
[M+Na]+ 271.032538 158.7
[M-H]- 247.036044 152.4
[M+NH4]+ 266.077143 163.4
[M+K]+ 287.006478 155.1
[M+H-H2O]+ 231.040580 142.9
[M+HCOO]- 293.041521 166.7
[M+CH3COO]- 307.057171 187.8
[M+Na-2H]- 269.017986 152.6
[M]+ 248.04277142 147.1
[M]- 248.04386858 147.1
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

patents stripe