CID 3052679

69226-01-3

Structural Information

Molecular Formula
C8H14ClN3O2S2
SMILES
CC1SCC(CS1)N(C(=O)NCCCl)N=O
InChI
InChI=1S/C8H14ClN3O2S2/c1-6-15-4-7(5-16-6)12(11-14)8(13)10-3-2-9/h6-7H,2-5H2,1H3,(H,10,13)
InChIKey
BBDABGFUHOYEMD-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-1-(2-methyl-1,3-dithian-5-yl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0216 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02888 158.0
[M+Na]+ 306.01082 161.9
[M-H]- 282.01432 162.8
[M+NH4]+ 301.05542 175.1
[M+K]+ 321.98476 158.7
[M+H-H2O]+ 266.01886 151.7
[M+HCOO]- 328.01980 167.0
[M+CH3COO]- 342.03545 205.1
[M+Na-2H]- 303.99627 158.2
[M]+ 283.02105 159.7
[M]- 283.02215 159.7
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.