CID 42612

2-isopropylamino-1,4-naphthoquinone

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC(C)NC1=CC(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H13NO2/c1-8(2)14-11-7-12(15)9-5-3-4-6-10(9)13(11)16/h3-8,14H,1-2H3
InChIKey
GEDMNZDVSCEEBO-UHFFFAOYSA-N
Compound name
2-(propan-2-ylamino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

215.09464 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 144.9
[M+Na]+ 238.08386 153.1
[M-H]- 214.08736 149.8
[M+NH4]+ 233.12846 164.6
[M+K]+ 254.05780 150.1
[M+H-H2O]+ 198.09190 138.8
[M+HCOO]- 260.09284 167.4
[M+CH3COO]- 274.10849 192.8
[M+Na-2H]- 236.06931 150.4
[M]+ 215.09409 144.9
[M]- 215.09519 144.9
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