CID 3059542

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

Structural Information

Molecular Formula
C13H19N3O2
SMILES
CCCOC(=O)C1=CC(=C(C=C1)C)N=NN(C)C
InChI
InChI=1S/C13H19N3O2/c1-5-8-18-13(17)11-7-6-10(2)12(9-11)14-15-16(3)4/h6-7,9H,5,8H2,1-4H3
InChIKey
UTUSXTPDCJNOJD-UHFFFAOYSA-N
Compound name
propyl 3-(dimethylaminodiazenyl)-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.14772 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.154996 158.1
[M+Na]+ 272.136938 164.4
[M-H]- 248.140444 165.9
[M+NH4]+ 267.181543 176.7
[M+K]+ 288.110878 165.0
[M+H-H2O]+ 232.144980 149.9
[M+HCOO]- 294.145921 187.7
[M+CH3COO]- 308.161571 211.1
[M+Na-2H]- 270.122386 162.6
[M]+ 249.14717142 163.6
[M]- 249.14826858 163.6
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.