CID 9588465

104946-82-9

Structural Information

Molecular Formula
C17H25N5O3S2
SMILES
CC1=CC(=C(C=C1)N=CN(C)SN(C)C(=O)O/N=C(/C(=O)N(C)C)\SC)C
InChI
InChI=1S/C17H25N5O3S2/c1-12-8-9-14(13(2)10-12)18-11-21(5)27-22(6)17(24)25-19-15(26-7)16(23)20(3)4/h8-11H,1-7H3/b18-11?,19-15-
InChIKey
VKCSMYFQQLMPAO-VELJPAJCSA-N
Compound name
methyl (1Z)-2-(dimethylamino)-N-[[(2,4-dimethylphenyl)iminomethyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.1399 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.14718 200.5
[M+Na]+ 434.12912 202.5
[M-H]- 410.13262 208.9
[M+NH4]+ 429.17372 212.8
[M+K]+ 450.10306 202.2
[M+H-H2O]+ 394.13716 189.7
[M+HCOO]- 456.13810 217.4
[M+CH3COO]- 470.15375 245.5
[M+Na-2H]- 432.11457 197.9
[M]+ 411.13935 208.8
[M]- 411.14045 208.8
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.