CID 87017

3-chlorothiophene

Structural Information

Molecular Formula
C4H3ClS
SMILES
C1=CSC=C1Cl
InChI
InChI=1S/C4H3ClS/c5-4-1-2-6-3-4/h1-3H
InChIKey
QUBJDMPBDURTJT-UHFFFAOYSA-N
Compound name
3-chlorothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4775
Patents

117.9644 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.97168 117.4
[M+Na]+ 140.95362 128.2
[M-H]- 116.95712 122.0
[M+NH4]+ 135.99822 143.4
[M+K]+ 156.92756 125.2
[M+H-H2O]+ 100.96166 114.0
[M+HCOO]- 162.96260 134.4
[M+CH3COO]- 176.97825 164.5
[M+Na-2H]- 138.93907 121.7
[M]+ 117.96385 120.2
[M]- 117.96495 120.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe