CID 12503

(3-bromopropyl)benzene

Structural Information

Molecular Formula
C9H11Br
SMILES
C1=CC=C(C=C1)CCCBr
InChI
InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
XMZQWZJMTBCUFT-UHFFFAOYSA-N
Compound name
3-bromopropylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

7175
Patents

198.00441 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.011686 135.3
[M+Na]+ 220.993628 146.0
[M-H]- 196.997134 141.3
[M+NH4]+ 216.038233 158.2
[M+K]+ 236.967568 135.2
[M+H-H2O]+ 181.001670 135.9
[M+HCOO]- 243.002611 157.3
[M+CH3COO]- 257.018261 182.2
[M+Na-2H]- 218.979076 144.5
[M]+ 198.00386142 153.8
[M]- 198.00495858 153.8
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