CID 366829

Nsc635601

Structural Information

Molecular Formula
C21H26N2OS
SMILES
CCN(CC)CCC(=O)NC1C2=CC=CC=C2SC3=C(C=CC=C13)C
InChI
InChI=1S/C21H26N2OS/c1-4-23(5-2)14-13-19(24)22-20-16-10-6-7-12-18(16)25-21-15(3)9-8-11-17(20)21/h6-12,20H,4-5,13-14H2,1-3H3,(H,22,24)
InChIKey
QIGGRKUBLINPQU-UHFFFAOYSA-N
Compound name
3-(diethylamino)-N-(4-methyl-9H-thioxanthen-9-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.17657 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18385 183.0
[M+Na]+ 377.16579 187.9
[M-H]- 353.16929 188.3
[M+NH4]+ 372.21039 198.6
[M+K]+ 393.13973 183.1
[M+H-H2O]+ 337.17383 174.8
[M+HCOO]- 399.17477 198.2
[M+CH3COO]- 413.19042 224.3
[M+Na-2H]- 375.15124 185.3
[M]+ 354.17602 186.5
[M]- 354.17712 186.5
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.