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]+ 322.121996 173.4
[M+Na]+ 344.103938 179.6
[M-H]- 320.107444 174.6
[M+NH4]+ 339.148543 186.4
[M+K]+ 360.077878 175.9
[M+H-H2O]+ 304.111980 165.1
[M+HCOO]- 366.112921 186.6
[M+CH3COO]- 380.128571 207.0
[M+Na-2H]- 342.089386 175.3
[M]+ 321.11417142 177.4
[M]- 321.11526858 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.