CID 98350

27047-62-7

Structural Information

Molecular Formula
C12H15ClN2OS
SMILES
C1CSC2=CC=CC=C2C1NC(=O)NCCCl
InChI
InChI=1S/C12H15ClN2OS/c13-6-7-14-12(16)15-10-5-8-17-11-4-2-1-3-9(10)11/h1-4,10H,5-8H2,(H2,14,15,16)
InChIKey
FPMGZVWNTSTEOW-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.05936 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06664 155.7
[M+Na]+ 293.04858 161.3
[M-H]- 269.05208 159.2
[M+NH4]+ 288.09318 173.8
[M+K]+ 309.02252 156.0
[M+H-H2O]+ 253.05662 150.2
[M+HCOO]- 315.05756 167.9
[M+CH3COO]- 329.07321 197.6
[M+Na-2H]- 291.03403 159.7
[M]+ 270.05881 155.9
[M]- 270.05991 155.9
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

patents stripe