CID 135409051

Nsc657173

Structural Information

Molecular Formula
C17H9N5OS
SMILES
C1=CC2=C3C(=CC=CN3)C4=NC5=NC(=S)NC(=O)C5=NC4=C2C=C1
InChI
InChI=1S/C17H9N5OS/c23-16-14-15(21-17(24)22-16)20-13-10-6-3-7-18-11(10)8-4-1-2-5-9(8)12(13)19-14/h1-7,18H,(H,22,23,24)
InChIKey
MVCPSNVMQDKXPW-UHFFFAOYSA-N
Compound name
19-sulfanylidene-6,15,18,20,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,7,9,11,13,15,20-nonaen-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0528 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06008 173.7
[M+Na]+ 354.04202 189.3
[M-H]- 330.04552 173.3
[M+NH4]+ 349.08662 184.4
[M+K]+ 370.01596 178.2
[M+H-H2O]+ 314.05006 164.4
[M+HCOO]- 376.05100 183.2
[M+CH3COO]- 390.06665 183.5
[M+Na-2H]- 352.02747 185.1
[M]+ 331.05225 177.2
[M]- 331.05335 177.2
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.