CID 53430995

3-benzyl-2-methylphenol

Structural Information

Molecular Formula
C14H14O
SMILES
CC1=C(C=CC=C1O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14O/c1-11-13(8-5-9-14(11)15)10-12-6-3-2-4-7-12/h2-9,15H,10H2,1H3
InChIKey
VWABHBWUNQRWAE-UHFFFAOYSA-N
Compound name
3-benzyl-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

198.10446 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.11174 142.7
[M+Na]+ 221.09368 150.9
[M-H]- 197.09718 148.5
[M+NH4]+ 216.13828 161.6
[M+K]+ 237.06762 146.7
[M+H-H2O]+ 181.10172 136.2
[M+HCOO]- 243.10266 165.9
[M+CH3COO]- 257.11831 183.7
[M+Na-2H]- 219.07913 149.0
[M]+ 198.10391 142.2
[M]- 198.10501 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe