CID 3009177

1-allyl-3-phenoxathiin-2-yl-thiourea

Structural Information

Molecular Formula
C16H14N2OS2
SMILES
C=CCNC(=S)NC1=CC2=C(C=C1)OC3=CC=CC=C3S2
InChI
InChI=1S/C16H14N2OS2/c1-2-9-17-16(20)18-11-7-8-13-15(10-11)21-14-6-4-3-5-12(14)19-13/h2-8,10H,1,9H2,(H2,17,18,20)
InChIKey
BHZHPGINMSVTBN-UHFFFAOYSA-N
Compound name
1-phenoxathiin-2-yl-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05475 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06203 163.2
[M+Na]+ 337.04397 170.3
[M-H]- 313.04747 167.9
[M+NH4]+ 332.08857 178.7
[M+K]+ 353.01791 164.2
[M+H-H2O]+ 297.05201 156.7
[M+HCOO]- 359.05295 173.9
[M+CH3COO]- 373.06860 173.4
[M+Na-2H]- 335.02942 169.3
[M]+ 314.05420 164.3
[M]- 314.05530 164.3
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.