CID 43436732

Methyl 2-[5-(chlorosulfonyl)thiophen-2-yl]acetate

Structural Information

Molecular Formula
C7H7ClO4S2
SMILES
COC(=O)CC1=CC=C(S1)S(=O)(=O)Cl
InChI
InChI=1S/C7H7ClO4S2/c1-12-6(9)4-5-2-3-7(13-5)14(8,10)11/h2-3H,4H2,1H3
InChIKey
ZYFGTPJNAPQGIK-UHFFFAOYSA-N
Compound name
methyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

253.94743 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.95471 151.3
[M+Na]+ 276.93665 161.5
[M-H]- 252.94015 155.9
[M+NH4]+ 271.98125 171.7
[M+K]+ 292.91059 157.4
[M+H-H2O]+ 236.94469 147.8
[M+HCOO]- 298.94563 160.6
[M+CH3COO]- 312.96128 185.0
[M+Na-2H]- 274.92210 151.6
[M]+ 253.94688 158.7
[M]- 253.94798 158.7
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