CID 335751

Nsc346626

Structural Information

Molecular Formula
C18H25N3O3S
SMILES
CCCCCCCCC(=O)N1C2=CC=CC=C2N=C(S1)NC(=O)OC
InChI
InChI=1S/C18H25N3O3S/c1-3-4-5-6-7-8-13-16(22)21-15-12-10-9-11-14(15)19-17(25-21)20-18(23)24-2/h9-12H,3-8,13H2,1-2H3,(H,19,20,23)
InChIKey
QLWRCOPOVYGVGG-UHFFFAOYSA-N
Compound name
methyl N-(1-nonanoyl-2,1,4-benzothiadiazin-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.16165 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16893 186.3
[M+Na]+ 386.15087 191.1
[M-H]- 362.15437 186.9
[M+NH4]+ 381.19547 197.6
[M+K]+ 402.12481 186.8
[M+H-H2O]+ 346.15891 177.4
[M+HCOO]- 408.15985 198.6
[M+CH3COO]- 422.17550 215.8
[M+Na-2H]- 384.13632 186.8
[M]+ 363.16110 191.4
[M]- 363.16220 191.4
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.