CID 16896

4-bromo-2-methylphenol

Structural Information

Molecular Formula
C7H7BrO
SMILES
CC1=C(C=CC(=C1)Br)O
InChI
InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChIKey
IWJGMJHAIUBWKT-UHFFFAOYSA-N
Compound name
4-bromo-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3271
Patents

185.96803 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.975306 128.5
[M+Na]+ 208.957248 141.3
[M-H]- 184.960754 134.3
[M+NH4]+ 204.001853 151.7
[M+K]+ 224.931188 130.5
[M+H-H2O]+ 168.965290 129.7
[M+HCOO]- 230.966231 150.0
[M+CH3COO]- 244.981881 177.8
[M+Na-2H]- 206.942696 137.0
[M]+ 185.96748142 146.6
[M]- 185.96857858 146.6
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