CID 174983

5-isobutylnaphthalene-1-acetic acid

Structural Information

Molecular Formula
C16H18O2
SMILES
CC(C)CC1=C2C=CC=C(C2=CC=C1)CC(=O)O
InChI
InChI=1S/C16H18O2/c1-11(2)9-12-5-3-8-15-13(10-16(17)18)6-4-7-14(12)15/h3-8,11H,9-10H2,1-2H3,(H,17,18)
InChIKey
MJPDFVFWDUWGPQ-UHFFFAOYSA-N
Compound name
2-[5-(2-methylpropyl)naphthalen-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

242.13068 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.13796 155.9
[M+Na]+ 265.11990 162.7
[M-H]- 241.12340 158.9
[M+NH4]+ 260.16450 173.9
[M+K]+ 281.09384 159.0
[M+H-H2O]+ 225.12794 149.6
[M+HCOO]- 287.12888 175.0
[M+CH3COO]- 301.14453 194.5
[M+Na-2H]- 263.10535 159.3
[M]+ 242.13013 156.8
[M]- 242.13123 156.8
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