CID 27468962

Nsc 167437

Structural Information

Molecular Formula
C12H12O4
SMILES
C1[C@H]2C=C([C@@H]1[C@H]3[C@@H]2C=C(C3)C(=O)O)C(=O)O
InChI
InChI=1S/C12H12O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h2-3,5,7-9H,1,4H2,(H,13,14)(H,15,16)/t5-,7+,8+,9-/m0/s1
InChIKey
HOEKWXIIQMHCRS-HKVUECMASA-N
Compound name
(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

220.07356 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 150.5
[M+Na]+ 243.06278 158.5
[M-H]- 219.06628 152.7
[M+NH4]+ 238.10738 175.4
[M+K]+ 259.03672 155.7
[M+H-H2O]+ 203.07082 148.3
[M+HCOO]- 265.07176 168.8
[M+CH3COO]- 279.08741 185.3
[M+Na-2H]- 241.04823 149.9
[M]+ 220.07301 151.1
[M]- 220.07411 151.1
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.