CID 3036529

62554-15-8

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
CC1CN(C(=S)NC1=O)CC2=CC=C(C=C2)OC
InChI
InChI=1S/C13H16N2O2S/c1-9-7-15(13(18)14-12(9)16)8-10-3-5-11(17-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,16,18)
InChIKey
QCFJCMZCAKAHNL-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.09326 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 160.9
[M+Na]+ 287.08248 173.3
[M+NH4]+ 282.12708 168.1
[M+K]+ 303.05642 164.8
[M-H]- 263.08598 163.1
[M+Na-2H]- 285.06793 165.8
[M]+ 264.09271 163.6
[M]- 264.09381 163.6
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.