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

2
Patents

248.04332 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05060 150.6
[M+Na]+ 271.03254 158.7
[M-H]- 247.03604 152.4
[M+NH4]+ 266.07714 163.4
[M+K]+ 287.00648 155.1
[M+H-H2O]+ 231.04058 142.9
[M+HCOO]- 293.04152 166.7
[M+CH3COO]- 307.05717 187.8
[M+Na-2H]- 269.01799 152.6
[M]+ 248.04277 147.1
[M]- 248.04387 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