CID 371162

Nsc645163

Structural Information

Molecular Formula
C20H14N2O2S
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])SC2=C3C=CC=CC3=NC4=CC=CC=C42
InChI
InChI=1S/C20H14N2O2S/c1-13-12-14(22(23)24)10-11-19(13)25-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-12H,1H3
InChIKey
XWCVMPHRGQINTD-UHFFFAOYSA-N
Compound name
9-(2-methyl-4-nitrophenyl)sulfanylacridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0776 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08488 177.0
[M+Na]+ 369.06682 185.8
[M-H]- 345.07032 184.5
[M+NH4]+ 364.11142 190.3
[M+K]+ 385.04076 174.8
[M+H-H2O]+ 329.07486 171.8
[M+HCOO]- 391.07580 194.4
[M+CH3COO]- 405.09145 207.9
[M+Na-2H]- 367.05227 185.2
[M]+ 346.07705 179.3
[M]- 346.07815 179.3
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.