CID 13454957

5-methyl-1-naphthoate

Structural Information

Molecular Formula
C12H10O2
SMILES
CC1=C2C=CC=C(C2=CC=C1)C(=O)O
InChI
InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey
VLEZTIKHFUAVRK-UHFFFAOYSA-N
Compound name
5-methylnaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

67
Patents

186.06808 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.07536 136.8
[M+Na]+ 209.05730 145.8
[M-H]- 185.06080 140.6
[M+NH4]+ 204.10190 157.3
[M+K]+ 225.03124 142.5
[M+H-H2O]+ 169.06534 131.3
[M+HCOO]- 231.06628 158.5
[M+CH3COO]- 245.08193 181.5
[M+Na-2H]- 207.04275 143.7
[M]+ 186.06753 137.1
[M]- 186.06863 137.1
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