CID 10426816

2-bromo-3-dodecylthiophene

Structural Information

Molecular Formula
C16H27BrS
SMILES
CCCCCCCCCCCCC1=C(SC=C1)Br
InChI
InChI=1S/C16H27BrS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-18-16(15)17/h13-14H,2-12H2,1H3
InChIKey
IMILVTHOOISGRW-UHFFFAOYSA-N
Compound name
2-bromo-3-dodecylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

310
Patents

330.10168 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10896 170.5
[M+Na]+ 353.09090 180.4
[M-H]- 329.09440 176.1
[M+NH4]+ 348.13550 191.3
[M+K]+ 369.06484 167.0
[M+H-H2O]+ 313.09894 170.0
[M+HCOO]- 375.09988 186.3
[M+CH3COO]- 389.11553 206.4
[M+Na-2H]- 351.07635 170.5
[M]+ 330.10113 194.6
[M]- 330.10223 194.6
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