CID 52908338

4-(2-chloroacetyl)-5-methylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C8H7ClO4
SMILES
CC1=C(C=C(O1)C(=O)O)C(=O)CCl
InChI
InChI=1S/C8H7ClO4/c1-4-5(6(10)3-9)2-7(13-4)8(11)12/h2H,3H2,1H3,(H,11,12)
InChIKey
ZGZNFCAAUDQIBP-UHFFFAOYSA-N
Compound name
4-(2-chloroacetyl)-5-methylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.00328 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.010556 137.6
[M+Na]+ 224.992498 147.4
[M-H]- 200.996004 141.3
[M+NH4]+ 220.037103 157.5
[M+K]+ 240.966438 145.6
[M+H-H2O]+ 185.000540 133.9
[M+HCOO]- 247.001481 155.5
[M+CH3COO]- 261.017131 180.1
[M+Na-2H]- 222.977946 140.4
[M]+ 202.00273142 142.3
[M]- 202.00382858 142.3
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

No patent data available for this compound.