CID 154732137

5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-2h-triazol-1-ium-4-carboxamide

Structural Information

Molecular Formula
C17H13Cl3N5O2
SMILES
C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)C[N+]3=C(C(=NN3)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,7H2,(H4,21,22,24,27)/p+1
InChIKey
DFRVPPZLHQZLGL-UHFFFAOYSA-O
Compound name
5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-2H-triazol-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0135 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.02078 193.1
[M+Na]+ 447.00272 201.9
[M-H]- 423.00622 196.0
[M+NH4]+ 442.04732 200.3
[M+K]+ 462.97666 188.8
[M+H-H2O]+ 407.01076 187.1
[M+HCOO]- 469.01170 197.0
[M+CH3COO]- 483.02735 217.9
[M+Na-2H]- 444.98817 192.0
[M]+ 424.01295 193.0
[M]- 424.01405 193.0
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.