CID 4369524

Tanaproget

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CC1(C2=C(C=CC(=C2)C3=CC=C(N3C)C#N)NC(=S)O1)C
InChI
InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
InChIKey
PYVFWTPEBMRKSR-UHFFFAOYSA-N
Compound name
5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

723
Patents

297.0936 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 170.5
[M+Na]+ 320.08282 184.0
[M-H]- 296.08632 174.6
[M+NH4]+ 315.12742 185.7
[M+K]+ 336.05676 176.7
[M+H-H2O]+ 280.09086 157.4
[M+HCOO]- 342.09180 179.7
[M+CH3COO]- 356.10745 180.6
[M+Na-2H]- 318.06827 170.9
[M]+ 297.09305 167.1
[M]- 297.09415 167.1
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