CID 162345105

Ns00133496

Structural Information

Molecular Formula
C14H19ClN2O7
SMILES
C1=C(C=C(C(=C1C(=O)NC(CO)CO)Cl)O)C(=O)NC(CO)CO
InChI
InChI=1S/C14H19ClN2O7/c15-12-10(14(24)17-9(5-20)6-21)1-7(2-11(12)22)13(23)16-8(3-18)4-19/h1-2,8-9,18-22H,3-6H2,(H,16,23)(H,17,24)
InChIKey
DSEIPNIKBHMYEV-UHFFFAOYSA-N
Compound name
4-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-hydroxybenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.08807 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.095346 176.6
[M+Na]+ 385.077288 180.1
[M-H]- 361.080794 173.6
[M+NH4]+ 380.121893 185.9
[M+K]+ 401.051228 177.0
[M+H-H2O]+ 345.085330 171.3
[M+HCOO]- 407.086271 187.7
[M+CH3COO]- 421.101921 209.0
[M+Na-2H]- 383.062736 173.7
[M]+ 362.08752142 176.9
[M]- 362.08861858 176.9
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

No patent data available for this compound.