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
trans-(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

8
Patents

323.11575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.123026 173.4
[M+Na]+ 346.104968 180.4
[M-H]- 322.108474 178.9
[M+NH4]+ 341.149573 189.0
[M+K]+ 362.078908 175.1
[M+H-H2O]+ 306.113010 165.8
[M+HCOO]- 368.113951 187.8
[M+CH3COO]- 382.129601 183.4
[M+Na-2H]- 344.090416 173.2
[M]+ 323.11520142 170.4
[M]- 323.11629858 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