CID 461459

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

Structural Information

Molecular Formula
C13H14ClNO2
SMILES
CC(C)NC1=C(C(=O)C2C=CC=CC2C1=O)Cl
InChI
InChI=1S/C13H14ClNO2/c1-7(2)15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h3-9,15H,1-2H3
InChIKey
YDEWNJVHLPQVNE-UHFFFAOYSA-N
Compound name
2-chloro-3-(propan-2-ylamino)-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0713 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07858 152.9
[M+Na]+ 274.06052 161.9
[M-H]- 250.06402 157.6
[M+NH4]+ 269.10512 172.3
[M+K]+ 290.03446 157.2
[M+H-H2O]+ 234.06856 148.0
[M+HCOO]- 296.06950 169.4
[M+CH3COO]- 310.08515 198.1
[M+Na-2H]- 272.04597 156.2
[M]+ 251.07075 154.1
[M]- 251.07185 154.1
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

No patent data available for this compound.