CID 3059544

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

Structural Information

Molecular Formula
C15H23N3O2
SMILES
CCCCCOC(=O)C1=CC(=C(C=C1)C)N=NN(C)C
InChI
InChI=1S/C15H23N3O2/c1-5-6-7-10-20-15(19)13-9-8-12(2)14(11-13)16-17-18(3)4/h8-9,11H,5-7,10H2,1-4H3
InChIKey
GECFJRGBJMEUTO-UHFFFAOYSA-N
Compound name
pentyl 3-(dimethylaminodiazenyl)-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.17902 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.186296 167.4
[M+Na]+ 300.168238 172.8
[M-H]- 276.171744 174.9
[M+NH4]+ 295.212843 184.9
[M+K]+ 316.142178 173.0
[M+H-H2O]+ 260.176280 158.9
[M+HCOO]- 322.177221 196.3
[M+CH3COO]- 336.192871 217.1
[M+Na-2H]- 298.153686 170.8
[M]+ 277.17847142 173.7
[M]- 277.17956858 173.7
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.