CID 2771624

374063-97-5

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 172.0
[M+Na]+ 342.10604 182.1
[M+NH4]+ 337.15064 173.2
[M+K]+ 358.07998 177.0
[M-H]- 318.10954 165.2
[M+Na-2H]- 340.09149 172.1
[M]+ 319.11627 170.2
[M]- 319.11737 170.2
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

No patent data available for this compound.