CID 108144

Carboxyamidotriazole

Structural Information

Molecular Formula
C17H12Cl3N5O2
SMILES
C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl
InChI
InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
InChIKey
WNRZHQBJSXRYJK-UHFFFAOYSA-N
Compound name
5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

124
References

18547
Patents

423.00565 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.01293 193.2
[M+Na]+ 445.99487 203.4
[M-H]- 421.99837 197.5
[M+NH4]+ 441.03947 201.6
[M+K]+ 461.96881 195.8
[M+H-H2O]+ 406.00291 184.1
[M+HCOO]- 468.00385 198.9
[M+CH3COO]- 482.01950 201.5
[M+Na-2H]- 443.98032 189.8
[M]+ 423.00510 196.1
[M]- 423.00620 196.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe