CID 57540772

1085181-50-5

Structural Information

Molecular Formula
C15H16N2O2
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)C(=O)O)C(C)(C)C#N
InChI
InChI=1S/C15H16N2O2/c1-14(2,8-16)11-5-10(13(18)19)6-12(7-11)15(3,4)9-17/h5-7H,1-4H3,(H,18,19)
InChIKey
VUATUXZRGNXRDW-UHFFFAOYSA-N
Compound name
3,5-bis(2-cyanopropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

256.1212 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12848 177.0
[M+Na]+ 279.11042 185.8
[M-H]- 255.11392 179.9
[M+NH4]+ 274.15502 187.8
[M+K]+ 295.08436 182.8
[M+H-H2O]+ 239.11846 162.5
[M+HCOO]- 301.11940 185.7
[M+CH3COO]- 315.13505 223.9
[M+Na-2H]- 277.09587 177.0
[M]+ 256.12065 169.3
[M]- 256.12175 169.3
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

patents stripe