CID 6914414

181145-37-9

Structural Information

Molecular Formula
C16H19N3O3S2
SMILES
CN1C2=CC=CC=C2/C(=N\OCCN(C)C)/C3=CSC=C3S1(=O)=O
InChI
InChI=1S/C16H19N3O3S2/c1-18(2)8-9-22-17-16-12-6-4-5-7-14(12)19(3)24(20,21)15-11-23-10-13(15)16/h4-7,10-11H,8-9H2,1-3H3/b17-16+
InChIKey
XDKFJTZVSKCORV-WUKNDPDISA-N
Compound name
N,N-dimethyl-2-[(E)-(5-methyl-4,4-dioxothieno[3,4-c][2,1]benzothiazepin-10-ylidene)amino]oxyethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.0868 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09408 183.7
[M+Na]+ 388.07602 190.9
[M-H]- 364.07952 190.8
[M+NH4]+ 383.12062 200.9
[M+K]+ 404.04996 191.3
[M+H-H2O]+ 348.08406 177.3
[M+HCOO]- 410.08500 196.9
[M+CH3COO]- 424.10065 220.5
[M+Na-2H]- 386.06147 186.2
[M]+ 365.08625 188.6
[M]- 365.08735 188.6
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.