CID 461454

2-chloro-3-(3-hydroxypropylamino)-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C13H14ClNO3
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)NCCCO)Cl
InChI
InChI=1S/C13H14ClNO3/c14-10-11(15-6-3-7-16)13(18)9-5-2-1-4-8(9)12(10)17/h1-2,4-5,8-9,15-16H,3,6-7H2
InChIKey
LMNWWXYXTGKSMQ-UHFFFAOYSA-N
Compound name
2-chloro-3-(3-hydroxypropylamino)-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.06622 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.07350 156.0
[M+Na]+ 290.05544 164.7
[M-H]- 266.05894 159.2
[M+NH4]+ 285.10004 174.0
[M+K]+ 306.02938 159.3
[M+H-H2O]+ 250.06348 151.0
[M+HCOO]- 312.06442 172.2
[M+CH3COO]- 326.08007 197.0
[M+Na-2H]- 288.04089 160.2
[M]+ 267.06567 157.4
[M]- 267.06677 157.4
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

No patent data available for this compound.