CID 3002127

R84923

Structural Information

Molecular Formula
C16H18ClN3OS
SMILES
CC1C(=O)N2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=S)Cl
InChI
InChI=1S/C16H18ClN3OS/c1-9(2)4-5-19-8-11-6-12(17)7-13-14(11)20(16(22)18-13)15(21)10(19)3/h4,6-7,10H,5,8H2,1-3H3,(H,18,22)
InChIKey
OOSBHEJURZEIHF-UHFFFAOYSA-N
Compound name
6-chloro-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.0859 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09318 177.4
[M+Na]+ 358.07512 189.0
[M-H]- 334.07862 179.3
[M+NH4]+ 353.11972 192.5
[M+K]+ 374.04906 185.2
[M+H-H2O]+ 318.08316 170.6
[M+HCOO]- 380.08410 183.5
[M+CH3COO]- 394.09975 187.4
[M+Na-2H]- 356.06057 175.5
[M]+ 335.08535 180.1
[M]- 335.08645 180.1
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.