CID 27767

7-bromomethyl-12-methylbenz(a)anthracene

Structural Information

Molecular Formula
C20H15Br
SMILES
CC1=C2C(=C(C3=CC=CC=C13)CBr)C=CC4=CC=CC=C42
InChI
InChI=1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3
InChIKey
IBWBDNBSIFGSLW-UHFFFAOYSA-N
Compound name
7-(bromomethyl)-12-methylbenzo[a]anthracene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

334.0357 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.04298 173.3
[M+Na]+ 357.02492 186.6
[M-H]- 333.02842 182.4
[M+NH4]+ 352.06952 194.0
[M+K]+ 372.99886 173.1
[M+H-H2O]+ 317.03296 172.1
[M+HCOO]- 379.03390 192.1
[M+CH3COO]- 393.04955 187.2
[M+Na-2H]- 355.01037 182.6
[M]+ 334.03515 193.8
[M]- 334.03625 193.8
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