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]+ 221.080836 150.5
[M+Na]+ 243.062778 158.5
[M-H]- 219.066284 152.7
[M+NH4]+ 238.107383 175.4
[M+K]+ 259.036718 155.7
[M+H-H2O]+ 203.070820 148.3
[M+HCOO]- 265.071761 168.8
[M+CH3COO]- 279.087411 185.3
[M+Na-2H]- 241.048226 149.9
[M]+ 220.07301142 151.1
[M]- 220.07410858 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.