CID 15538212

4-bromo-5-methylthiophene-2-carbaldehyde

Structural Information

Molecular Formula
C6H5BrOS
SMILES
CC1=C(C=C(S1)C=O)Br
InChI
InChI=1S/C6H5BrOS/c1-4-6(7)2-5(3-8)9-4/h2-3H,1H3
InChIKey
NXBRLTKLAXZRPO-UHFFFAOYSA-N
Compound name
4-bromo-5-methylthiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

203.92445 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.93173 126.8
[M+Na]+ 226.91367 141.7
[M-H]- 202.91717 134.6
[M+NH4]+ 221.95827 152.6
[M+K]+ 242.88761 130.7
[M+H-H2O]+ 186.92171 128.4
[M+HCOO]- 248.92265 146.2
[M+CH3COO]- 262.93830 180.4
[M+Na-2H]- 224.89912 131.5
[M]+ 203.92390 148.6
[M]- 203.92500 148.6
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