CID 3059545

P-toluic acid, 3-(3,3-dimethyltriazeno)-, isopentyl ester

Structural Information

Molecular Formula
C15H23N3O2
SMILES
CC1=C(C=C(C=C1)C(=O)OCCC(C)C)N=NN(C)C
InChI
InChI=1S/C15H23N3O2/c1-11(2)8-9-20-15(19)13-7-6-12(3)14(10-13)16-17-18(4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKey
ODKFIZVCHXTWLK-UHFFFAOYSA-N
Compound name
3-methylbutyl 3-(dimethylaminodiazenyl)-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.17902 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.186296 167.9
[M+Na]+ 300.168238 173.0
[M-H]- 276.171744 175.4
[M+NH4]+ 295.212843 185.3
[M+K]+ 316.142178 173.8
[M+H-H2O]+ 260.176280 159.5
[M+HCOO]- 322.177221 195.8
[M+CH3COO]- 336.192871 218.0
[M+Na-2H]- 298.153686 170.0
[M]+ 277.17847142 173.5
[M]- 277.17956858 173.5
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

No patent data available for this compound.