CID 335753

Nsc346735

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
CCCCC(=O)N1C2=CC=CC=C2N=C(S1)NC(=O)OC
InChI
InChI=1S/C14H17N3O3S/c1-3-4-9-12(18)17-11-8-6-5-7-10(11)15-13(21-17)16-14(19)20-2/h5-8H,3-4,9H2,1-2H3,(H,15,16,19)
InChIKey
XDPVFMMAJWYACP-UHFFFAOYSA-N
Compound name
methyl N-(1-pentanoyl-2,1,4-benzothiadiazin-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.09906 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10634 169.0
[M+Na]+ 330.08828 175.7
[M-H]- 306.09178 170.5
[M+NH4]+ 325.13288 182.6
[M+K]+ 346.06222 172.2
[M+H-H2O]+ 290.09632 161.0
[M+HCOO]- 352.09726 182.6
[M+CH3COO]- 366.11291 204.0
[M+Na-2H]- 328.07373 171.4
[M]+ 307.09851 172.8
[M]- 307.09961 172.8
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.