CID 83135

17-bromoheptadecanoic acid

Structural Information

Molecular Formula
C17H33BrO2
SMILES
C(CCCCCCCCBr)CCCCCCCC(=O)O
InChI
InChI=1S/C17H33BrO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20)
InChIKey
GABSTWMSOFZKEJ-UHFFFAOYSA-N
Compound name
17-bromoheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

348.16638 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.173656 185.3
[M+Na]+ 371.155598 191.0
[M-H]- 347.159104 184.8
[M+NH4]+ 366.200203 201.6
[M+K]+ 387.129538 177.9
[M+H-H2O]+ 331.163640 183.7
[M+HCOO]- 393.164581 201.1
[M+CH3COO]- 407.180231 210.0
[M+Na-2H]- 369.141046 185.6
[M]+ 348.16583142 208.1
[M]- 348.16692858 208.1
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