CID 3831827

16264-11-2

Structural Information

Molecular Formula
C12H14ClN3O3
SMILES
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CCl
InChI
InChI=1S/C12H14ClN3O3/c13-9-12(17)15-7-5-14(6-8-15)10-1-3-11(4-2-10)16(18)19/h1-4H,5-9H2
InChIKey
QDSRPZLVNAXMTL-UHFFFAOYSA-N
Compound name
2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

283.07236 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07964 158.6
[M+Na]+ 306.06158 172.0
[M+NH4]+ 301.10618 165.8
[M+K]+ 322.03552 168.2
[M-H]- 282.06508 162.1
[M+Na-2H]- 304.04703 164.9
[M]+ 283.07181 161.5
[M]- 283.07291 161.5
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