CID 2740088

3-bromothiophene-2-carbonitrile

Structural Information

Molecular Formula
C5H2BrNS
SMILES
C1=CSC(=C1Br)C#N
InChI
InChI=1S/C5H2BrNS/c6-4-1-2-8-5(4)3-7/h1-2H
InChIKey
RNIRKEQGYHHNSE-UHFFFAOYSA-N
Compound name
3-bromothiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

432
Patents

186.90913 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.91641 125.4
[M+Na]+ 209.89835 141.8
[M-H]- 185.90185 131.7
[M+NH4]+ 204.94295 149.0
[M+K]+ 225.87229 130.7
[M+H-H2O]+ 169.90639 119.9
[M+HCOO]- 231.90733 143.6
[M+CH3COO]- 245.92298 189.1
[M+Na-2H]- 207.88380 130.9
[M]+ 186.90858 139.2
[M]- 186.90968 139.2
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