CID 11502371

2bod5iud08

Structural Information

Molecular Formula
C21H25Cl2N2O2
SMILES
C[N+](C)(CC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)Cl)C3CCOCC3
InChI
InChI=1S/C21H24Cl2N2O2/c1-25(2,18-9-11-27-12-10-18)14-15-3-6-17(7-4-15)24-21(26)16-5-8-19(22)20(23)13-16/h3-8,13,18H,9-12,14H2,1-2H3/p+1
InChIKey
BXCVNDLGUWFNBK-UHFFFAOYSA-O
Compound name
[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

36
Patents

407.1293 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13658 198.5
[M+Na]+ 430.11852 202.6
[M-H]- 406.12202 208.0
[M+NH4]+ 425.16312 208.6
[M+K]+ 446.09246 192.2
[M+H-H2O]+ 390.12656 192.8
[M+HCOO]- 452.12750 207.7
[M+CH3COO]- 466.14315 220.3
[M+Na-2H]- 428.10397 202.4
[M]+ 407.12875 198.6
[M]- 407.12985 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe