CID 45050575

M-carborane-1,7-dicarboxylic acid

Structural Information

Molecular Formula
C4H2B10O4
SMILES
[B]1[B][B][B][B]C2([B]C([B]2)([B][B][B]1)C(=O)O)C(=O)O
InChI
InChI=1S/C4H2B10O4/c15-1(16)3-5-4(6-3,2(17)18)8-10-12-14-13-11-9-7-3/h(H,15,16)(H,17,18)
InChIKey
NSOPHJXKTXXICF-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.08836 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.095636 173.8
[M+Na]+ 247.077578 174.4
[M-H]- 223.081084 159.3
[M+NH4]+ 242.122183 187.9
[M+K]+ 263.051518 177.6
[M+H-H2O]+ 207.085620 172.4
[M+HCOO]- 269.086561 175.6
[M+CH3COO]- 283.102211 186.5
[M+Na-2H]- 245.063026 180.6
[M]+ 224.08781142 178.2
[M]- 224.08890858 178.2
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.