CID 63803394

4-bromo-2-(propan-2-ylsulfanyl)benzaldehyde

Structural Information

Molecular Formula
C10H11BrOS
SMILES
CC(C)SC1=C(C=CC(=C1)Br)C=O
InChI
InChI=1S/C10H11BrOS/c1-7(2)13-10-5-9(11)4-3-8(10)6-12/h3-7H,1-2H3
InChIKey
SOSXCMCHPMPLCX-UHFFFAOYSA-N
Compound name
4-bromo-2-propan-2-ylsulfanylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.9714 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.978676 139.3
[M+Na]+ 280.960618 151.7
[M-H]- 256.964124 146.2
[M+NH4]+ 276.005223 161.0
[M+K]+ 296.934558 139.8
[M+H-H2O]+ 240.968660 139.8
[M+HCOO]- 302.969601 155.6
[M+CH3COO]- 316.985251 192.3
[M+Na-2H]- 278.946066 143.2
[M]+ 257.97085142 161.1
[M]- 257.97194858 161.1
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

No patent data available for this compound.