CID 3002153

Nsc658435

Structural Information

Molecular Formula
C16H19N3OS
SMILES
CC1CN(C2=CC=CC3=C2N(C1)C(=S)N3)C(=O)C=C(C)C
InChI
InChI=1S/C16H19N3OS/c1-10(2)7-14(20)18-8-11(3)9-19-15-12(17-16(19)21)5-4-6-13(15)18/h4-7,11H,8-9H2,1-3H3,(H,17,21)
InChIKey
RMMSHXDCULSENL-UHFFFAOYSA-N
Compound name
3-methyl-1-(11-methyl-2-sulfanylidene-1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-9-yl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.12488 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13216 171.2
[M+Na]+ 324.11410 179.9
[M-H]- 300.11760 172.9
[M+NH4]+ 319.15870 186.3
[M+K]+ 340.08804 177.6
[M+H-H2O]+ 284.12214 164.4
[M+HCOO]- 346.12308 180.8
[M+CH3COO]- 360.13873 180.9
[M+Na-2H]- 322.09955 170.0
[M]+ 301.12433 171.0
[M]- 301.12543 171.0
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.