CID 3362304

2-chloro-6-(3-hydroxypropylamino)-1-phenalenone

Structural Information

Molecular Formula
C16H14ClNO2
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)C(=C3)Cl)NCCCO
InChI
InChI=1S/C16H14ClNO2/c17-13-9-10-5-6-14(18-7-2-8-19)11-3-1-4-12(15(10)11)16(13)20/h1,3-6,9,18-19H,2,7-8H2
InChIKey
HRTMJRGKWDPJHI-UHFFFAOYSA-N
Compound name
2-chloro-6-(3-hydroxypropylamino)phenalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.07132 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07860 162.8
[M+Na]+ 310.06054 172.2
[M-H]- 286.06404 166.2
[M+NH4]+ 305.10514 181.3
[M+K]+ 326.03448 165.6
[M+H-H2O]+ 270.06858 157.0
[M+HCOO]- 332.06952 178.8
[M+CH3COO]- 346.08517 174.5
[M+Na-2H]- 308.04599 169.7
[M]+ 287.07077 166.6
[M]- 287.07187 166.6
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