CID 643220

(-)-mono-(1r)-menthyl phthalate

Structural Information

Molecular Formula
C18H24O4
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC=CC=C2C(=O)O)C(C)C
InChI
InChI=1S/C18H24O4/c1-11(2)13-9-8-12(3)10-16(13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-7,11-13,16H,8-10H2,1-3H3,(H,19,20)/t12-,13+,16-/m1/s1
InChIKey
LJFJPDHXAWVDSA-DVOMOZLQSA-N
Compound name
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

304.16745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17473 171.5
[M+Na]+ 327.15667 175.2
[M-H]- 303.16017 176.0
[M+NH4]+ 322.20127 185.4
[M+K]+ 343.13061 173.0
[M+H-H2O]+ 287.16471 164.4
[M+HCOO]- 349.16565 186.9
[M+CH3COO]- 363.18130 204.8
[M+Na-2H]- 325.14212 168.5
[M]+ 304.16690 169.5
[M]- 304.16800 169.5
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