CID 6455654

67935-96-0

Structural Information

Molecular Formula
C21H18Cl2N4O4
SMILES
C1COCCN1CC2=NC(=NN2C3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4Cl)C(=O)O
InChI
InChI=1S/C21H18Cl2N4O4/c22-13-5-6-17(15(11-13)19(28)14-3-1-2-4-16(14)23)27-18(24-20(25-27)21(29)30)12-26-7-9-31-10-8-26/h1-6,11H,7-10,12H2,(H,29,30)
InChIKey
GNQRGHGHGAXNPK-UHFFFAOYSA-N
Compound name
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

460.0705 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.077776 202.5
[M+Na]+ 483.059718 209.6
[M-H]- 459.063224 208.6
[M+NH4]+ 478.104323 205.7
[M+K]+ 499.033658 203.7
[M+H-H2O]+ 443.067760 190.5
[M+HCOO]- 505.068701 204.9
[M+CH3COO]- 519.084351 209.2
[M+Na-2H]- 481.045166 198.9
[M]+ 460.06995142 204.5
[M]- 460.07104858 204.5
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