CID 461464

2-chloro-3-[4-(hexylamino)anilino]-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C22H25ClN2O2
SMILES
CCCCCCNC1=CC=C(C=C1)NC2=C(C(=O)C3C=CC=CC3C2=O)Cl
InChI
InChI=1S/C22H25ClN2O2/c1-2-3-4-7-14-24-15-10-12-16(13-11-15)25-20-19(23)21(26)17-8-5-6-9-18(17)22(20)27/h5-6,8-13,17-18,24-25H,2-4,7,14H2,1H3
InChIKey
FLSKYDKMKBYOKS-UHFFFAOYSA-N
Compound name
2-chloro-3-[4-(hexylamino)anilino]-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.16046 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16774 192.9
[M+Na]+ 407.14968 199.4
[M-H]- 383.15318 199.5
[M+NH4]+ 402.19428 206.1
[M+K]+ 423.12362 191.9
[M+H-H2O]+ 367.15772 184.6
[M+HCOO]- 429.15866 209.6
[M+CH3COO]- 443.17431 226.4
[M+Na-2H]- 405.13513 194.6
[M]+ 384.15991 195.0
[M]- 384.16101 195.0
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.