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

18
Patents

304.16745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.174726 171.5
[M+Na]+ 327.156668 175.2
[M-H]- 303.160174 176.0
[M+NH4]+ 322.201273 185.4
[M+K]+ 343.130608 173.0
[M+H-H2O]+ 287.164710 164.4
[M+HCOO]- 349.165651 186.9
[M+CH3COO]- 363.181301 204.8
[M+Na-2H]- 325.142116 168.5
[M]+ 304.16690142 169.5
[M]- 304.16799858 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