CID 3061247

Brn 5796841

Structural Information

Molecular Formula
C19H19N4O4
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C19H18N4O4/c1-13(11-14-5-3-2-4-6-14)23-12-17(27-22-23)21-19(26)20-16-9-7-15(8-10-16)18(24)25/h2-10,12-13H,11H2,1H3,(H2-,20,21,22,24,25,26)/p+1
InChIKey
LGQSHZHHEGCRHA-UHFFFAOYSA-O
Compound name
4-[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.14062 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14790 186.7
[M+Na]+ 390.12984 190.6
[M-H]- 366.13334 193.8
[M+NH4]+ 385.17444 194.1
[M+K]+ 406.10378 182.3
[M+H-H2O]+ 350.13788 178.9
[M+HCOO]- 412.13882 206.2
[M+CH3COO]- 426.15447 209.1
[M+Na-2H]- 388.11529 191.3
[M]+ 367.14007 185.7
[M]- 367.14117 185.7
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.