CID 13092

2-aminochrysene

Structural Information

Molecular Formula
C18H13N
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=C4)N
InChI
InChI=1S/C18H13N/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11H,19H2
InChIKey
KSDIHKMNSYWRFB-UHFFFAOYSA-N
Compound name
chrysen-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1010
Patents

243.1048 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.112076 151.6
[M+Na]+ 266.094018 162.2
[M-H]- 242.097524 158.1
[M+NH4]+ 261.138623 171.8
[M+K]+ 282.067958 155.3
[M+H-H2O]+ 226.102060 144.0
[M+HCOO]- 288.103001 174.2
[M+CH3COO]- 302.118651 164.7
[M+Na-2H]- 264.079466 162.6
[M]+ 243.10425142 151.6
[M]- 243.10534858 151.6
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