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

12
Patents

205.0375 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04478 140.6
[M+Na]+ 228.02672 151.8
[M-H]- 204.03022 144.5
[M+NH4]+ 223.07132 157.3
[M+K]+ 244.00066 149.7
[M+H-H2O]+ 188.03476 128.9
[M+HCOO]- 250.03570 157.5
[M+CH3COO]- 264.05135 193.7
[M+Na-2H]- 226.01217 146.5
[M]+ 205.03695 138.2
[M]- 205.03805 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