CID 5163119

3-chlorododecanedioic acid

Structural Information

Molecular Formula
C12H21ClO4
SMILES
C(CCCCC(=O)O)CCCC(CC(=O)O)Cl
InChI
InChI=1S/C12H21ClO4/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10H,1-9H2,(H,14,15)(H,16,17)
InChIKey
ZJONZNGFFLQTHN-UHFFFAOYSA-N
Compound name
3-chlorododecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

264.11282 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12010 161.2
[M+Na]+ 287.10204 165.7
[M-H]- 263.10554 157.8
[M+NH4]+ 282.14664 177.1
[M+K]+ 303.07598 162.0
[M+H-H2O]+ 247.11008 156.9
[M+HCOO]- 309.11102 174.1
[M+CH3COO]- 323.12667 192.5
[M+Na-2H]- 285.08749 160.1
[M]+ 264.11227 165.3
[M]- 264.11337 165.3
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