CID 268910

2,5-dichloro-3-methylthiophene

Structural Information

Molecular Formula
C5H4Cl2S
SMILES
CC1=C(SC(=C1)Cl)Cl
InChI
InChI=1S/C5H4Cl2S/c1-3-2-4(6)8-5(3)7/h2H,1H3
InChIKey
BUWSFDLUTRHPBO-UHFFFAOYSA-N
Compound name
2,5-dichloro-3-methylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

313
Patents

165.94107 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.94835 127.8
[M+Na]+ 188.93029 139.9
[M-H]- 164.93379 132.2
[M+NH4]+ 183.97489 152.6
[M+K]+ 204.90423 135.2
[M+H-H2O]+ 148.93833 125.3
[M+HCOO]- 210.93927 139.2
[M+CH3COO]- 224.95492 174.5
[M+Na-2H]- 186.91574 129.5
[M]+ 165.94052 132.3
[M]- 165.94162 132.3
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