CID 4549

Nppb

Structural Information

Molecular Formula
C16H16N2O4
SMILES
C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
InChIKey
WBSMIPAMAXNXFS-UHFFFAOYSA-N
Compound name
5-nitro-2-(3-phenylpropylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

739
References

3535
Patents

300.111 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11828 167.8
[M+Na]+ 323.10022 180.4
[M+NH4]+ 318.14482 174.4
[M+K]+ 339.07416 176.6
[M-H]- 299.10372 172.6
[M+Na-2H]- 321.08567 175.0
[M]+ 300.11045 170.7
[M]- 300.11155 170.7
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

patents stripe