CID 15887183

3-(2,7,8-trimethyl-3,4-dihydro-2h-1-benzopyran-2-yl)propanoic acid

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C=C1)C
InChI
InChI=1S/C15H20O3/c1-10-4-5-12-6-8-15(3,9-7-13(16)17)18-14(12)11(10)2/h4-5H,6-9H2,1-3H3,(H,16,17)
InChIKey
WTGHQIKMADLFAH-UHFFFAOYSA-N
Compound name
3-(2,7,8-trimethyl-3,4-dihydrochromen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

248.14125 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 156.3
[M+Na]+ 271.13047 163.9
[M-H]- 247.13397 160.1
[M+NH4]+ 266.17507 175.1
[M+K]+ 287.10441 162.1
[M+H-H2O]+ 231.13851 150.9
[M+HCOO]- 293.13945 173.2
[M+CH3COO]- 307.15510 194.2
[M+Na-2H]- 269.11592 161.0
[M]+ 248.14070 157.6
[M]- 248.14180 157.6
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