CID 3067675

Brn 4547943

Structural Information

Molecular Formula
C21H26N2O
SMILES
CC1=CC=CC=C1N2CCN(CC2)CC3CCC4=CC=CC=C4O3
InChI
InChI=1S/C21H26N2O/c1-17-6-2-4-8-20(17)23-14-12-22(13-15-23)16-19-11-10-18-7-3-5-9-21(18)24-19/h2-9,19H,10-16H2,1H3
InChIKey
ZABJPRHLQBKZCV-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-chromen-2-ylmethyl)-4-(2-methylphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

322.2045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.21178 180.7
[M+Na]+ 345.19372 184.5
[M-H]- 321.19722 187.1
[M+NH4]+ 340.23832 190.8
[M+K]+ 361.16766 179.6
[M+H-H2O]+ 305.20176 168.7
[M+HCOO]- 367.20270 192.8
[M+CH3COO]- 381.21835 188.8
[M+Na-2H]- 343.17917 183.3
[M]+ 322.20395 174.8
[M]- 322.20505 174.8
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

patents stripe