CID 349902

Nsc409811

Structural Information

Molecular Formula
C21H11NOS
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C3)C(=O)N5C4=C2SC6=CC=CC=C65
InChI
InChI=1S/C21H11NOS/c23-21-15-9-5-8-13-12-6-1-2-7-14(12)20-19(18(13)15)22(21)16-10-3-4-11-17(16)24-20/h1-11H
InChIKey
JXUGNTCQXRSCHH-UHFFFAOYSA-N
Compound name
8-thia-1-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-2,4,6,9(22),10,12,14,16(21),17,19-decaen-23-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.05612 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06340 170.5
[M+Na]+ 348.04534 184.5
[M-H]- 324.04884 177.5
[M+NH4]+ 343.08994 191.4
[M+K]+ 364.01928 176.9
[M+H-H2O]+ 308.05338 162.8
[M+HCOO]- 370.05432 186.0
[M+CH3COO]- 384.06997 183.2
[M+Na-2H]- 346.03079 179.8
[M]+ 325.05557 179.5
[M]- 325.05667 179.5
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.