CID 39397

4-methylbenz[a]anthracene

Structural Information

Molecular Formula
C19H14
SMILES
CC1=C2C=CC3=CC4=CC=CC=C4C=C3C2=CC=C1
InChI
InChI=1S/C19H14/c1-13-5-4-8-18-17(13)10-9-16-11-14-6-2-3-7-15(14)12-19(16)18/h2-12H,1H3
InChIKey
VXYNNEYZRYFXBG-UHFFFAOYSA-N
Compound name
4-methylbenzo[a]anthracene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

242.10954 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.11682 152.7
[M+Na]+ 265.09876 163.6
[M-H]- 241.10226 159.6
[M+NH4]+ 260.14336 173.5
[M+K]+ 281.07270 156.8
[M+H-H2O]+ 225.10680 144.9
[M+HCOO]- 287.10774 174.5
[M+CH3COO]- 301.12339 166.2
[M+Na-2H]- 263.08421 163.4
[M]+ 242.10899 154.4
[M]- 242.11009 154.4
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