CID 38095

Brn 2902219

Structural Information

Molecular Formula
C22H27ClN2O3
SMILES
C1CCC(CC1)NCC(COC2=CC=C(C=C2)NC3=CC=C(C=CC3=O)Cl)O
InChI
InChI=1S/C22H27ClN2O3/c23-16-6-12-21(22(27)13-7-16)25-18-8-10-20(11-9-18)28-15-19(26)14-24-17-4-2-1-3-5-17/h6-13,17,19,24,26H,1-5,14-15H2,(H,25,27)
InChIKey
ANWFHDWPLUPCIX-UHFFFAOYSA-N
Compound name
5-chloro-2-[4-[3-(cyclohexylamino)-2-hydroxypropoxy]anilino]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.17102 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.178296 196.2
[M+Na]+ 425.160238 198.1
[M-H]- 401.163744 203.8
[M+NH4]+ 420.204843 205.4
[M+K]+ 441.134178 197.9
[M+H-H2O]+ 385.168280 187.7
[M+HCOO]- 447.169221 210.5
[M+CH3COO]- 461.184871 223.2
[M+Na-2H]- 423.145686 196.0
[M]+ 402.17047142 191.6
[M]- 402.17156858 191.6
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.