CID 3061251

Brn 5797079

Structural Information

Molecular Formula
C20H21N4O4
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H20N4O4/c1-14(11-15-5-3-2-4-6-15)24-13-18(28-23-24)22-20(27)21-12-16-7-9-17(10-8-16)19(25)26/h2-10,13-14H,11-12H2,1H3,(H2-,21,22,23,25,26,27)/p+1
InChIKey
JGLAIADFORWKEM-UHFFFAOYSA-O
Compound name
4-[[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

381.15628 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16356 191.2
[M+Na]+ 404.14550 194.6
[M-H]- 380.14900 198.1
[M+NH4]+ 399.19010 198.0
[M+K]+ 420.11944 186.2
[M+H-H2O]+ 364.15354 183.2
[M+HCOO]- 426.15448 210.4
[M+CH3COO]- 440.17013 212.0
[M+Na-2H]- 402.13095 195.3
[M]+ 381.15573 190.5
[M]- 381.15683 190.5
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