CID 59251276

4-bromo-2-(methylsulfanyl)benzaldehyde

Structural Information

Molecular Formula
C8H7BrOS
SMILES
CSC1=C(C=CC(=C1)Br)C=O
InChI
InChI=1S/C8H7BrOS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
InChIKey
QIXIWZNICPQRQP-UHFFFAOYSA-N
Compound name
4-bromo-2-methylsulfanylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

229.9401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.94738 129.7
[M+Na]+ 252.92932 143.4
[M-H]- 228.93282 137.0
[M+NH4]+ 247.97392 152.6
[M+K]+ 268.90326 131.6
[M+H-H2O]+ 212.93736 130.7
[M+HCOO]- 274.93830 147.7
[M+CH3COO]- 288.95395 185.9
[M+Na-2H]- 250.91477 135.8
[M]+ 229.93955 151.5
[M]- 229.94065 151.5
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