CID 139534292

2377645-90-2

Structural Information

Molecular Formula
C11H9ClN2O4
SMILES
C1CN(C(=O)NC1=O)C2=C(C=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C11H9ClN2O4/c12-7-2-1-6(10(16)17)5-8(7)14-4-3-9(15)13-11(14)18/h1-2,5H,3-4H2,(H,16,17)(H,13,15,18)
InChIKey
KYEDERIYNVEFGP-UHFFFAOYSA-N
Compound name
4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

268.0251 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.03238 154.2
[M+Na]+ 291.01432 162.8
[M-H]- 267.01782 155.7
[M+NH4]+ 286.05892 167.3
[M+K]+ 306.98826 157.6
[M+H-H2O]+ 251.02236 147.3
[M+HCOO]- 313.02330 165.4
[M+CH3COO]- 327.03895 190.0
[M+Na-2H]- 288.99977 155.7
[M]+ 268.02455 151.9
[M]- 268.02565 151.9
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