CID 505165

3-[(3-chloro-4-hydroxy-phenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C22H22ClN5O4
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)O)Cl)C3=CC=CC(=C3)C(=O)N(C)C
InChI
InChI=1S/C22H22ClN5O4/c1-13-24-21(26-25-13)19(30)11-20(31)28(12-14-7-8-18(29)17(23)9-14)16-6-4-5-15(10-16)22(32)27(2)3/h4-10,29H,11-12H2,1-3H3,(H,24,25,26)
InChIKey
XAJANXCUSBSEEU-UHFFFAOYSA-N
Compound name
3-[(3-chloro-4-hydroxyphenyl)methyl-[3-(5-methyl-1H-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

455.13602 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.14330 204.5
[M+Na]+ 478.12524 209.8
[M-H]- 454.12874 211.3
[M+NH4]+ 473.16984 210.5
[M+K]+ 494.09918 205.8
[M+H-H2O]+ 438.13328 194.0
[M+HCOO]- 500.13422 218.3
[M+CH3COO]- 514.14987 237.2
[M+Na-2H]- 476.11069 201.5
[M]+ 455.13547 209.1
[M]- 455.13657 209.1
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.