CID 2771624

2-[4-(4-hydroxybut-2-yn-1-yl)piperazin-1-yl]-3-nitrobenzoic acid

Structural Information

Molecular Formula
C15H17N3O5
SMILES
C1CN(CCN1CC#CCO)C2=C(C=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C15H17N3O5/c19-11-2-1-6-16-7-9-17(10-8-16)14-12(15(20)21)4-3-5-13(14)18(22)23/h3-5,19H,6-11H2,(H,20,21)
InChIKey
WRELIIJZMKMRMP-UHFFFAOYSA-N
Compound name
2-[4-(4-hydroxybut-2-ynyl)piperazin-1-yl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.11682 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12410 174.9
[M+Na]+ 342.10604 180.3
[M-H]- 318.10954 173.3
[M+NH4]+ 337.15064 182.2
[M+K]+ 358.07998 171.5
[M+H-H2O]+ 302.11408 164.0
[M+HCOO]- 364.11502 184.4
[M+CH3COO]- 378.13067 201.1
[M+Na-2H]- 340.09149 175.8
[M]+ 319.11627 163.9
[M]- 319.11737 163.9
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

No patent data available for this compound.