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 161.6
[M+Na]+ 306.06158 166.6
[M-H]- 282.06508 164.6
[M+NH4]+ 301.10618 174.1
[M+K]+ 322.03552 158.7
[M+H-H2O]+ 266.06962 157.8
[M+HCOO]- 328.07056 175.5
[M+CH3COO]- 342.08621 191.1
[M+Na-2H]- 304.04703 166.1
[M]+ 283.07181 158.2
[M]- 283.07291 158.2
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