CID 375569

Nsc655356

Structural Information

Molecular Formula
C17H21N5O3S
SMILES
CCCCCN1C=NC2=C1S(=O)(=O)N(C(=N2)NC(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C17H21N5O3S/c1-3-4-8-11-22-12-18-14-16(22)26(24,25)21(2)17(19-14)20-15(23)13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,19,20,23)
InChIKey
UGHBZMXBKXIHPO-UHFFFAOYSA-N
Compound name
N-(2-methyl-1,1-dioxo-7-pentylimidazo[4,5-e][1,2,4]thiadiazin-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.1365 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14378 185.9
[M+Na]+ 398.12572 195.7
[M-H]- 374.12922 188.9
[M+NH4]+ 393.17032 198.0
[M+K]+ 414.09966 190.2
[M+H-H2O]+ 358.13376 177.1
[M+HCOO]- 420.13470 199.4
[M+CH3COO]- 434.15035 216.1
[M+Na-2H]- 396.11117 187.6
[M]+ 375.13595 191.2
[M]- 375.13705 191.2
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.