CID 505160

3-[(3,4-dichlorophenyl)methyl-[3-(1-ethyl-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C23H23Cl2N5O3
SMILES
CCN1C=NC(=N1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC(=C3)C(=O)N(C)C
InChI
InChI=1S/C23H23Cl2N5O3/c1-4-29-14-26-22(27-29)20(31)12-21(32)30(13-15-8-9-18(24)19(25)10-15)17-7-5-6-16(11-17)23(33)28(2)3/h5-11,14H,4,12-13H2,1-3H3
InChIKey
QQVHVVGCFUILJF-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-(1-ethyl-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.1178 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.12508 211.9
[M+Na]+ 510.10702 218.2
[M-H]- 486.11052 220.2
[M+NH4]+ 505.15162 218.7
[M+K]+ 526.08096 213.6
[M+H-H2O]+ 470.11506 200.8
[M+HCOO]- 532.11600 222.9
[M+CH3COO]- 546.13165 245.5
[M+Na-2H]- 508.09247 208.2
[M]+ 487.11725 220.5
[M]- 487.11835 220.5
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

No patent data available for this compound.