CID 12118608

1-(3-bromopropyl)adamantane

Structural Information

Molecular Formula
C13H21Br
SMILES
C1C2CC3CC1CC(C2)(C3)CCCBr
InChI
InChI=1S/C13H21Br/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-9H2
InChIKey
VNYJIRWIOLUVBU-UHFFFAOYSA-N
Compound name
1-(3-bromopropyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

256.08267 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08995 159.4
[M+Na]+ 279.07189 164.4
[M-H]- 255.07539 157.6
[M+NH4]+ 274.11649 186.2
[M+K]+ 295.04583 153.7
[M+H-H2O]+ 239.07993 159.4
[M+HCOO]- 301.08087 165.0
[M+CH3COO]- 315.09652 169.4
[M+Na-2H]- 277.05734 169.8
[M]+ 256.08212 176.5
[M]- 256.08322 176.5
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