CID 516148

Chembl109681

Structural Information

Molecular Formula
C19H23N5O4
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C(=O)O)C)C3=NN(N=N3)C
InChI
InChI=1S/C19H23N5O4/c1-12-9-14(18-20-23-24(3)21-18)10-13(2)17(12)27-8-6-4-5-7-15-11-16(19(25)26)22-28-15/h9-11H,4-8H2,1-3H3,(H,25,26)
InChIKey
LKZICHJJXPZWQS-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.17502 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.182296 190.7
[M+Na]+ 408.164238 200.4
[M-H]- 384.167744 195.2
[M+NH4]+ 403.208843 197.3
[M+K]+ 424.138178 196.6
[M+H-H2O]+ 368.172280 180.1
[M+HCOO]- 430.173221 208.3
[M+CH3COO]- 444.188871 218.1
[M+Na-2H]- 406.149686 188.8
[M]+ 385.17447142 199.2
[M]- 385.17556858 199.2
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

No patent data available for this compound.