CID 102836266

3-bromo-2-chloro-5-(chloromethyl)thiophene

Structural Information

Molecular Formula
C5H3BrCl2S
SMILES
C1=C(SC(=C1Br)Cl)CCl
InChI
InChI=1S/C5H3BrCl2S/c6-4-1-3(2-7)9-5(4)8/h1H,2H2
InChIKey
JPRCENJCMQTBGD-UHFFFAOYSA-N
Compound name
3-bromo-2-chloro-5-(chloromethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

243.8516 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.85888 132.1
[M+Na]+ 266.84082 148.6
[M-H]- 242.84432 139.4
[M+NH4]+ 261.88542 157.6
[M+K]+ 282.81476 134.6
[M+H-H2O]+ 226.84886 135.4
[M+HCOO]- 288.84980 142.1
[M+CH3COO]- 302.86545 184.8
[M+Na-2H]- 264.82627 136.2
[M]+ 243.85105 154.8
[M]- 243.85215 154.8
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

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