CID 505162

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

Structural Information

Molecular Formula
C22H21Br2N5O3
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Br)Br)C3=CC=CC(=C3)C(=O)N(C)C
InChI
InChI=1S/C22H21Br2N5O3/c1-13-25-21(27-26-13)19(30)11-20(31)29(12-14-7-8-17(23)18(24)9-14)16-6-4-5-15(10-16)22(32)28(2)3/h4-10H,11-12H2,1-3H3,(H,25,26,27)
InChIKey
IHTBPTFAZUMSDU-UHFFFAOYSA-N
Compound name
3-[(3,4-dibromophenyl)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

561.0011 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.00838 196.7
[M+Na]+ 583.99032 202.7
[M-H]- 559.99382 205.9
[M+NH4]+ 579.03492 204.7
[M+K]+ 599.96426 188.4
[M+H-H2O]+ 543.99836 200.4
[M+HCOO]- 605.99930 209.0
[M+CH3COO]- 620.01495 246.4
[M+Na-2H]- 581.97577 196.1
[M]+ 561.00055 231.9
[M]- 561.00165 231.9
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

No patent data available for this compound.