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 159.4
[M+Na]+ 287.08248 167.3
[M-H]- 263.08598 162.0
[M+NH4]+ 282.12708 173.5
[M+K]+ 303.05642 161.9
[M+H-H2O]+ 247.09052 151.7
[M+HCOO]- 309.09146 171.3
[M+CH3COO]- 323.10711 193.7
[M+Na-2H]- 285.06793 158.8
[M]+ 264.09271 158.3
[M]- 264.09381 158.3
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.