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
cis-(1S,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

275.15213 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 164.7
[M+Na]+ 298.141348 167.8
[M-H]- 274.144854 169.0
[M+NH4]+ 293.185953 179.3
[M+K]+ 314.115288 164.7
[M+H-H2O]+ 258.149390 157.2
[M+HCOO]- 320.150331 182.6
[M+CH3COO]- 334.165981 199.5
[M+Na-2H]- 296.126796 164.9
[M]+ 275.15158142 160.0
[M]- 275.15267858 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

patents stripe