CID 20801

Ammonium, (((6-chloro-o-tolyl)carbamoyl)methyl)dimethyl((2,6-xylylcarbamoyl)methyl)-, bromide

Structural Information

Molecular Formula
C21H27ClN3O2
SMILES
CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CC(=O)NC2=C(C=CC=C2Cl)C
InChI
InChI=1S/C21H26ClN3O2/c1-14-8-6-9-15(2)20(14)23-18(26)12-25(4,5)13-19(27)24-21-16(3)10-7-11-17(21)22/h6-11H,12-13H2,1-5H3,(H-,23,24,26,27)/p+1
InChIKey
JHLRCBTUHLMNSE-UHFFFAOYSA-O
Compound name
[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.17917 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18645 194.2
[M+Na]+ 411.16839 199.9
[M-H]- 387.17189 202.2
[M+NH4]+ 406.21299 206.7
[M+K]+ 427.14233 189.6
[M+H-H2O]+ 371.17643 189.2
[M+HCOO]- 433.17737 212.8
[M+CH3COO]- 447.19302 224.5
[M+Na-2H]- 409.15384 197.7
[M]+ 388.17862 197.2
[M]- 388.17972 197.2
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.