CID 40339

1-naphthoic acid, 1,2,3,4-tetrahydro-4-(dimethylamino)-1-phenyl-, methyl ester, hydrochloride, (z)-

Structural Information

Molecular Formula
C20H23NO2
SMILES
CN(C)[C@@H]1CC[C@](C2=CC=CC=C12)(C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C20H23NO2/c1-21(2)18-13-14-20(19(22)23-3,15-9-5-4-6-10-15)17-12-8-7-11-16(17)18/h4-12,18H,13-14H2,1-3H3/t18-,20-/m1/s1
InChIKey
XCCQVTXJZHGIGN-UYAOXDASSA-N
Compound name
methyl (1R,4R)-4-(dimethylamino)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.17288 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.180156 174.5
[M+Na]+ 332.162098 179.8
[M-H]- 308.165604 182.7
[M+NH4]+ 327.206703 192.1
[M+K]+ 348.136038 177.0
[M+H-H2O]+ 292.170140 165.9
[M+HCOO]- 354.171081 194.7
[M+CH3COO]- 368.186731 211.9
[M+Na-2H]- 330.147546 178.4
[M]+ 309.17233142 174.4
[M]- 309.17342858 174.4
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

No patent data available for this compound.