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]+ 278.18630 167.4
[M+Na]+ 300.16824 172.8
[M-H]- 276.17174 174.9
[M+NH4]+ 295.21284 184.9
[M+K]+ 316.14218 173.0
[M+H-H2O]+ 260.17628 158.9
[M+HCOO]- 322.17722 196.3
[M+CH3COO]- 336.19287 217.1
[M+Na-2H]- 298.15369 170.8
[M]+ 277.17847 173.7
[M]- 277.17957 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.