CID 335750

Nsc346625

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
CCCCCCC(=O)N1C2=CC=CC=C2N=C(S1)NC(=O)OC
InChI
InChI=1S/C16H21N3O3S/c1-3-4-5-6-11-14(20)19-13-10-8-7-9-12(13)17-15(23-19)18-16(21)22-2/h7-10H,3-6,11H2,1-2H3,(H,17,18,21)
InChIKey
VVLTXMQAKAWNQH-UHFFFAOYSA-N
Compound name
methyl N-(1-heptanoyl-2,1,4-benzothiadiazin-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.13037 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13765 177.7
[M+Na]+ 358.11959 183.4
[M-H]- 334.12309 178.7
[M+NH4]+ 353.16419 190.1
[M+K]+ 374.09353 179.5
[M+H-H2O]+ 318.12763 169.3
[M+HCOO]- 380.12857 190.6
[M+CH3COO]- 394.14422 209.9
[M+Na-2H]- 356.10504 179.1
[M]+ 335.12982 182.1
[M]- 335.13092 182.1
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.