CID 41662

Anp 7155

Structural Information

Molecular Formula
C13H10Cl2O3S
SMILES
C1=CSC(=C1)CC2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
InChI
InChI=1S/C13H10Cl2O3S/c14-12-8(6-9-2-1-5-19-9)3-4-10(13(12)15)18-7-11(16)17/h1-5H,6-7H2,(H,16,17)
InChIKey
CAANODYIPBBLNZ-UHFFFAOYSA-N
Compound name
2-[2,3-dichloro-4-(thiophen-2-ylmethyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.97278 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.98006 165.4
[M+Na]+ 338.96200 175.7
[M-H]- 314.96550 171.5
[M+NH4]+ 334.00660 183.4
[M+K]+ 354.93594 169.3
[M+H-H2O]+ 298.97004 161.4
[M+HCOO]- 360.97098 174.6
[M+CH3COO]- 374.98663 197.8
[M+Na-2H]- 336.94745 164.1
[M]+ 315.97223 172.8
[M]- 315.97333 172.8
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