CID 7236

2-bromotoluene

Structural Information

Molecular Formula
C7H7Br
SMILES
CC1=CC=CC=C1Br
InChI
InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey
QSSXJPIWXQTSIX-UHFFFAOYSA-N
Compound name
1-bromo-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

13
References

20985
Patents

169.97311 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.98039 125.0
[M+Na]+ 192.96233 137.5
[M-H]- 168.96583 131.9
[M+NH4]+ 188.00693 149.4
[M+K]+ 208.93627 127.3
[M+H-H2O]+ 152.97037 126.3
[M+HCOO]- 214.97131 147.8
[M+CH3COO]- 228.98696 177.5
[M+Na-2H]- 190.94778 134.8
[M]+ 169.97256 143.3
[M]- 169.97366 143.3
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