CID 335749

34613-39-3

Structural Information

Molecular Formula
C15H19N3O3S
SMILES
CCCCCC(=O)N1C2=CC=CC=C2N=C(S1)NC(=O)OC
InChI
InChI=1S/C15H19N3O3S/c1-3-4-5-10-13(19)18-12-9-7-6-8-11(12)16-14(22-18)17-15(20)21-2/h6-9H,3-5,10H2,1-2H3,(H,16,17,20)
InChIKey
YZQYZBJUUATMOI-UHFFFAOYSA-N
Compound name
methyl N-(1-hexanoyl-2,1,4-benzothiadiazin-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.11472 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12200 173.4
[M+Na]+ 344.10394 179.6
[M-H]- 320.10744 174.6
[M+NH4]+ 339.14854 186.4
[M+K]+ 360.07788 175.9
[M+H-H2O]+ 304.11198 165.1
[M+HCOO]- 366.11292 186.6
[M+CH3COO]- 380.12857 207.0
[M+Na-2H]- 342.08939 175.3
[M]+ 321.11417 177.4
[M]- 321.11527 177.4
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.