CID 31109

22272-32-8

Structural Information

Molecular Formula
C14H14ClNO2
SMILES
CCC(C)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C14H14ClNO2/c1-3-8(2)16-12-11(15)13(17)9-6-4-5-7-10(9)14(12)18/h4-8,16H,3H2,1-2H3
InChIKey
HDXVNLIHACWOKE-UHFFFAOYSA-N
Compound name
2-(butan-2-ylamino)-3-chloronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07132 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.07860 156.2
[M+Na]+ 286.06054 165.7
[M-H]- 262.06404 161.1
[M+NH4]+ 281.10514 175.2
[M+K]+ 302.03448 160.7
[M+H-H2O]+ 246.06858 151.0
[M+HCOO]- 308.06952 173.8
[M+CH3COO]- 322.08517 200.8
[M+Na-2H]- 284.04599 159.9
[M]+ 263.07077 159.1
[M]- 263.07187 159.1
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.