CID 9588610

84603-47-4

Structural Information

Molecular Formula
C17H23N3O7S2
SMILES
CN(C)C(=O)/C(=N/OC(=O)N(C)S(=O)OC1COC(OC1)C2=CC=CC=C2)/SC
InChI
InChI=1S/C17H23N3O7S2/c1-19(2)15(21)14(28-4)18-26-17(22)20(3)29(23)27-13-10-24-16(25-11-13)12-8-6-5-7-9-12/h5-9,13,16H,10-11H2,1-4H3/b18-14-
InChIKey
NTMTXYMBGRVZPQ-JXAWBTAJSA-N
Compound name
methyl (1Z)-2-(dimethylamino)-N-[methyl-[(2-phenyl-1,3-dioxan-5-yl)oxysulfinyl]carbamoyl]oxy-2-oxoethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.09775 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.10503 204.4
[M+Na]+ 468.08697 204.4
[M-H]- 444.09047 213.8
[M+NH4]+ 463.13157 211.1
[M+K]+ 484.06091 207.1
[M+H-H2O]+ 428.09501 194.8
[M+HCOO]- 490.09595 214.4
[M+CH3COO]- 504.11160 236.8
[M+Na-2H]- 466.07242 203.6
[M]+ 445.09720 210.6
[M]- 445.09830 210.6
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.