CID 550711

1-(3,4-difluorobenzoyl)-4-methylpiperazine

Structural Information

Molecular Formula
C12H14F2N2O
SMILES
CN1CCN(CC1)C(=O)C2=CC(=C(C=C2)F)F
InChI
InChI=1S/C12H14F2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3
InChIKey
ZCPNSVBDWJVJSY-UHFFFAOYSA-N
Compound name
(3,4-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

240.10742 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.114696 152.7
[M+Na]+ 263.096638 160.1
[M-H]- 239.100144 153.8
[M+NH4]+ 258.141243 167.6
[M+K]+ 279.070578 156.4
[M+H-H2O]+ 223.104680 142.4
[M+HCOO]- 285.105621 168.0
[M+CH3COO]- 299.121271 192.6
[M+Na-2H]- 261.082086 154.2
[M]+ 240.10687142 146.8
[M]- 240.10796858 146.8
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

No patent data available for this compound.