CID 97404

33024-46-3

Structural Information

Molecular Formula
C12H14FN3O2S
SMILES
C1CSC2=CC=CC=C2C1NC(=O)N(CCF)N=O
InChI
InChI=1S/C12H14FN3O2S/c13-6-7-16(15-18)12(17)14-10-5-8-19-11-4-2-1-3-9(10)11/h1-4,10H,5-8H2,(H,14,17)
InChIKey
VPLAJPCKEDNTIT-UHFFFAOYSA-N
Compound name
3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-fluoroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.07907 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08635 157.7
[M+Na]+ 306.06829 162.2
[M-H]- 282.07179 162.4
[M+NH4]+ 301.11289 174.9
[M+K]+ 322.04223 160.4
[M+H-H2O]+ 266.07633 148.9
[M+HCOO]- 328.07727 176.5
[M+CH3COO]- 342.09292 208.8
[M+Na-2H]- 304.05374 162.0
[M]+ 283.07852 157.8
[M]- 283.07962 157.8
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

No patent data available for this compound.