CID 16205092

5-isopropyl-o-tolyl nicotinate

Structural Information

Molecular Formula
C16H17NO2
SMILES
CC1=C(C=C(C=C1)C(C)C)OC(=O)C2=CN=CC=C2
InChI
InChI=1S/C16H17NO2/c1-11(2)13-7-6-12(3)15(9-13)19-16(18)14-5-4-8-17-10-14/h4-11H,1-3H3
InChIKey
SZCZJXCLBISPEH-UHFFFAOYSA-N
Compound name
(2-methyl-5-propan-2-ylphenyl) pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.12593 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.133206 158.6
[M+Na]+ 278.115148 166.0
[M-H]- 254.118654 164.2
[M+NH4]+ 273.159753 174.2
[M+K]+ 294.089088 163.0
[M+H-H2O]+ 238.123190 150.3
[M+HCOO]- 300.124131 179.7
[M+CH3COO]- 314.139781 197.2
[M+Na-2H]- 276.100596 161.9
[M]+ 255.12538142 160.5
[M]- 255.12647858 160.5
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.