CID 95722

Benz(a)anthracene, 7-chloromethyl-

Structural Information

Molecular Formula
C19H13Cl
SMILES
C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)CCl
InChI
InChI=1S/C19H13Cl/c20-12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H,12H2
InChIKey
KUEKYPPUOKZVFM-UHFFFAOYSA-N
Compound name
7-(chloromethyl)benzo[a]anthracene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

276.0706 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07788 159.9
[M+Na]+ 299.05982 171.7
[M-H]- 275.06332 166.4
[M+NH4]+ 294.10442 180.2
[M+K]+ 315.03376 163.4
[M+H-H2O]+ 259.06786 152.7
[M+HCOO]- 321.06880 177.1
[M+CH3COO]- 335.08445 172.9
[M+Na-2H]- 297.04527 170.0
[M]+ 276.07005 164.1
[M]- 276.07115 164.1
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