CID 3002151

Nsc671182

Structural Information

Molecular Formula
C11H11N3OS
SMILES
CC1CN2C3=C(C=CC=C3NC1=O)NC2=S
InChI
InChI=1S/C11H11N3OS/c1-6-5-14-9-7(12-10(6)15)3-2-4-8(9)13-11(14)16/h2-4,6H,5H2,1H3,(H,12,15)(H,13,16)
InChIKey
HIMQBMRUIGLTQZ-UHFFFAOYSA-N
Compound name
11-methyl-2-sulfanylidene-1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.06229 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.06957 152.0
[M+Na]+ 256.05151 162.6
[M-H]- 232.05501 152.9
[M+NH4]+ 251.09611 169.1
[M+K]+ 272.02545 160.0
[M+H-H2O]+ 216.05955 145.8
[M+HCOO]- 278.06049 163.5
[M+CH3COO]- 292.07614 163.2
[M+Na-2H]- 254.03696 154.5
[M]+ 233.06174 150.4
[M]- 233.06284 150.4
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.