CID 17969794

Schembl5587914

Structural Information

Molecular Formula
C9H11BrO2
SMILES
CCC(C1=C(C(=CC=C1)O)O)Br
InChI
InChI=1S/C9H11BrO2/c1-2-7(10)6-4-3-5-8(11)9(6)12/h3-5,7,11-12H,2H2,1H3
InChIKey
AXQUGCRYZWJTTA-UHFFFAOYSA-N
Compound name
3-(1-bromopropyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

229.99425 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.001526 142.4
[M+Na]+ 252.983468 153.4
[M-H]- 228.986974 146.4
[M+NH4]+ 248.028073 163.0
[M+K]+ 268.957408 142.0
[M+H-H2O]+ 212.991510 142.9
[M+HCOO]- 274.992451 160.9
[M+CH3COO]- 289.008101 183.8
[M+Na-2H]- 250.968916 147.8
[M]+ 229.99370142 160.0
[M]- 229.99479858 160.0
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