CID 44629756

(1r,2r)-2-(naphthalene-2,3-dicarboximido)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C19H17NO4
SMILES
C1CC[C@H]([C@@H](C1)C(=O)O)N2C(=O)C3=CC4=CC=CC=C4C=C3C2=O
InChI
InChI=1S/C19H17NO4/c21-17-14-9-11-5-1-2-6-12(11)10-15(14)18(22)20(17)16-8-4-3-7-13(16)19(23)24/h1-2,5-6,9-10,13,16H,3-4,7-8H2,(H,23,24)/t13-,16-/m1/s1
InChIKey
RPVXICJCKYVHHZ-CZUORRHYSA-N
Compound name
(1R,2R)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

323.11575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12303 173.4
[M+Na]+ 346.10497 180.4
[M-H]- 322.10847 178.9
[M+NH4]+ 341.14957 189.0
[M+K]+ 362.07891 175.1
[M+H-H2O]+ 306.11301 165.8
[M+HCOO]- 368.11395 187.8
[M+CH3COO]- 382.12960 183.4
[M+Na-2H]- 344.09042 173.2
[M]+ 323.11520 170.4
[M]- 323.11630 170.4
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

patents stripe