CID 6436629

2-chlorofumaric acid

Structural Information

Molecular Formula
C4H3ClO4
SMILES
C(=C(\C(=O)O)/Cl)\C(=O)O
InChI
InChI=1S/C4H3ClO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1+
InChIKey
ZQHJVIHCDHJVII-OWOJBTEDSA-N
Compound name
(E)-2-chlorobut-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

10432
Patents

149.97198 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.97926 122.7
[M+Na]+ 172.96120 130.9
[M-H]- 148.96470 120.8
[M+NH4]+ 168.00580 143.1
[M+K]+ 188.93514 128.6
[M+H-H2O]+ 132.96924 120.1
[M+HCOO]- 194.97018 138.4
[M+CH3COO]- 208.98583 167.0
[M+Na-2H]- 170.94665 125.9
[M]+ 149.97143 123.0
[M]- 149.97253 123.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe