CID 329600

80568-01-0

Structural Information

Molecular Formula
C19H21N3O3S
SMILES
CCN(CC)CCNC1=C2C(=C(C=C1)[N+](=O)[O-])SC3=CC=CC=C3C2=O
InChI
InChI=1S/C19H21N3O3S/c1-3-21(4-2)12-11-20-14-9-10-15(22(24)25)19-17(14)18(23)13-7-5-6-8-16(13)26-19/h5-10,20H,3-4,11-12H2,1-2H3
InChIKey
YGJLVGQKEYEPAW-UHFFFAOYSA-N
Compound name
1-[2-(diethylamino)ethylamino]-4-nitrothioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

371.13037 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 181.3
[M+Na]+ 394.11959 187.4
[M-H]- 370.12309 187.5
[M+NH4]+ 389.16419 195.1
[M+K]+ 410.09353 178.6
[M+H-H2O]+ 354.12763 177.0
[M+HCOO]- 416.12857 201.5
[M+CH3COO]- 430.14422 220.2
[M+Na-2H]- 392.10504 188.6
[M]+ 371.12982 185.9
[M]- 371.13092 185.9
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

No patent data available for this compound.