CID 853835

Cis-4'-ethylhexahydrophthalanilic acid

Structural Information

Molecular Formula
C16H21NO3
SMILES
CCC1=CC=C(C=C1)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O
InChI
InChI=1S/C16H21NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h7-10,13-14H,2-6H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m1/s1
InChIKey
FJKAEAIWQJOGON-KGLIPLIRSA-N
Compound name
(1S,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 164.7
[M+Na]+ 298.14135 167.8
[M-H]- 274.14485 169.0
[M+NH4]+ 293.18595 179.3
[M+K]+ 314.11529 164.7
[M+H-H2O]+ 258.14939 157.2
[M+HCOO]- 320.15033 182.6
[M+CH3COO]- 334.16598 199.5
[M+Na-2H]- 296.12680 164.9
[M]+ 275.15158 160.0
[M]- 275.15268 160.0
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.