CID 21986234

5-bromo-4-methylthiophene-2-carbonitrile

Structural Information

Molecular Formula
C6H4BrNS
SMILES
CC1=C(SC(=C1)C#N)Br
InChI
InChI=1S/C6H4BrNS/c1-4-2-5(3-8)9-6(4)7/h2H,1H3
InChIKey
LRQOLFHQTKOVQZ-UHFFFAOYSA-N
Compound name
5-bromo-4-methylthiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

200.92477 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.93205 128.6
[M+Na]+ 223.91399 145.3
[M-H]- 199.91749 135.1
[M+NH4]+ 218.95859 152.1
[M+K]+ 239.88793 134.0
[M+H-H2O]+ 183.92203 123.1
[M+HCOO]- 245.92297 146.5
[M+CH3COO]- 259.93862 192.5
[M+Na-2H]- 221.89944 133.2
[M]+ 200.92422 143.0
[M]- 200.92532 143.0
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