CID 98351

33022-03-6

Structural Information

Molecular Formula
C12H14ClN3O2S
SMILES
C1CSC2=CC=CC=C2C1NC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H14ClN3O2S/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
YYNJYTGDJJPAFO-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.04953 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05681 162.2
[M+Na]+ 322.03875 167.5
[M-H]- 298.04225 168.4
[M+NH4]+ 317.08335 179.9
[M+K]+ 338.01269 164.4
[M+H-H2O]+ 282.04679 155.6
[M+HCOO]- 344.04773 177.7
[M+CH3COO]- 358.06338 209.7
[M+Na-2H]- 320.02420 166.7
[M]+ 299.04898 165.6
[M]- 299.05008 165.6
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

No patent data available for this compound.