CID 431850

Picumast

Structural Information

Molecular Formula
C25H29ClN2O3
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCCCN3CCN(CC3)CC4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C25H29ClN2O3/c1-18-19(2)25(29)31-24-16-22(8-9-23(18)24)30-15-3-10-27-11-13-28(14-12-27)17-20-4-6-21(26)7-5-20/h4-9,16H,3,10-15,17H2,1-2H3
InChIKey
USCSJAIWXWYTEH-UHFFFAOYSA-N
Compound name
7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-3,4-dimethylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

2296
Patents

440.18668 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.19396 210.7
[M+Na]+ 463.17590 218.1
[M-H]- 439.17940 218.0
[M+NH4]+ 458.22050 217.6
[M+K]+ 479.14984 211.7
[M+H-H2O]+ 423.18394 198.4
[M+HCOO]- 485.18488 220.0
[M+CH3COO]- 499.20053 218.3
[M+Na-2H]- 461.16135 210.5
[M]+ 440.18613 214.6
[M]- 440.18723 214.6
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