CID 42603248

N-[3,5-bis(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyl-1h-1,2,3-triazole-4-carboxamide

Structural Information

Molecular Formula
C19H18Cl2N4O3
SMILES
CC1=C(N=NN1CC2=CC(=C(C=C2)Cl)Cl)C(=O)NC3=CC(=CC(=C3)CO)CO
InChI
InChI=1S/C19H18Cl2N4O3/c1-11-18(19(28)22-15-5-13(9-26)4-14(6-15)10-27)23-24-25(11)8-12-2-3-16(20)17(21)7-12/h2-7,26-27H,8-10H2,1H3,(H,22,28)
InChIKey
AMDACFIEQFDXOZ-UHFFFAOYSA-N
Compound name
N-[3,5-bis(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

420.0756 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.08288 195.1
[M+Na]+ 443.06482 204.7
[M-H]- 419.06832 198.8
[M+NH4]+ 438.10942 203.2
[M+K]+ 459.03876 196.7
[M+H-H2O]+ 403.07286 185.8
[M+HCOO]- 465.07380 203.9
[M+CH3COO]- 479.08945 221.5
[M+Na-2H]- 441.05027 193.5
[M]+ 420.07505 199.9
[M]- 420.07615 199.9
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