CID 16641080

249647-26-5

Structural Information

Molecular Formula
C7H6BrIO
SMILES
C1=CC(=C(C=C1CO)Br)I
InChI
InChI=1S/C7H6BrIO/c8-6-3-5(4-10)1-2-7(6)9/h1-3,10H,4H2
InChIKey
UKBWGDPWHYKLAY-UHFFFAOYSA-N
Compound name
(3-bromo-4-iodophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

311.8647 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.871976 143.5
[M+Na]+ 334.853918 148.9
[M-H]- 310.857424 142.3
[M+NH4]+ 329.898523 160.9
[M+K]+ 350.827858 143.7
[M+H-H2O]+ 294.861960 140.5
[M+HCOO]- 356.862901 159.7
[M+CH3COO]- 370.878551 188.8
[M+Na-2H]- 332.839366 139.6
[M]+ 311.86415142 158.1
[M]- 311.86524858 158.1
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