CID 13821924

1-bromo-3-propylbenzene

Structural Information

Molecular Formula
C9H11Br
SMILES
CCCC1=CC(=CC=C1)Br
InChI
InChI=1S/C9H11Br/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7H,2,4H2,1H3
InChIKey
CXRVLYOHAQORCT-UHFFFAOYSA-N
Compound name
1-bromo-3-propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

580
Patents

198.00441 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01169 134.5
[M+Na]+ 220.99363 146.1
[M-H]- 196.99713 141.0
[M+NH4]+ 216.03823 157.7
[M+K]+ 236.96757 135.4
[M+H-H2O]+ 181.00167 135.3
[M+HCOO]- 243.00261 156.6
[M+CH3COO]- 257.01826 183.2
[M+Na-2H]- 218.97908 143.1
[M]+ 198.00386 153.4
[M]- 198.00496 153.4
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