CID 11609157

Dimethylenastron

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
CC1(CC2=C(C(NC(=S)N2)C3=CC(=CC=C3)O)C(=O)C1)C
InChI
InChI=1S/C16H18N2O2S/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-4-3-5-10(19)6-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)
InChIKey
RUOOPLOUUAYNPY-UHFFFAOYSA-N
Compound name
4-(3-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

21
Patents

302.1089 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11618 169.8
[M+Na]+ 325.09812 182.0
[M+NH4]+ 320.14272 178.5
[M+K]+ 341.07206 171.7
[M-H]- 301.10162 171.9
[M+Na-2H]- 323.08357 175.0
[M]+ 302.10835 172.6
[M]- 302.10945 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe