CID 10703411

2-(6-cyano-2h-1,3-benzodioxol-5-yl)acetic acid

Structural Information

Molecular Formula
C10H7NO4
SMILES
C1OC2=C(O1)C=C(C(=C2)CC(=O)O)C#N
InChI
InChI=1S/C10H7NO4/c11-4-7-2-9-8(14-5-15-9)1-6(7)3-10(12)13/h1-2H,3,5H2,(H,12,13)
InChIKey
GPLFNXWWTHGVKH-UHFFFAOYSA-N
Compound name
2-(6-cyano-1,3-benzodioxol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

205.0375 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.044776 140.6
[M+Na]+ 228.026718 151.8
[M-H]- 204.030224 144.5
[M+NH4]+ 223.071323 157.3
[M+K]+ 244.000658 149.7
[M+H-H2O]+ 188.034760 128.9
[M+HCOO]- 250.035701 157.5
[M+CH3COO]- 264.051351 193.7
[M+Na-2H]- 226.012166 146.5
[M]+ 205.03695142 138.2
[M]- 205.03804858 138.2
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

patents stripe