CID 387416

Nsc681164

Structural Information

Molecular Formula
C14H14ClN3O3S2
SMILES
CCCCNC(=O)C1=CC2=C(C=C1Cl)SC3=NC=CN3S2(=O)=O
InChI
InChI=1S/C14H14ClN3O3S2/c1-2-3-4-16-13(19)9-7-12-11(8-10(9)15)22-14-17-5-6-18(14)23(12,20)21/h5-8H,2-4H2,1H3,(H,16,19)
InChIKey
JTPAIUMWASQFCM-UHFFFAOYSA-N
Compound name
N-butyl-8-chloro-5,5-dioxoimidazo[1,2-b][1,4,2]benzodithiazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.0165 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02378 175.3
[M+Na]+ 394.00572 186.5
[M-H]- 370.00922 178.2
[M+NH4]+ 389.05032 192.6
[M+K]+ 409.97966 180.1
[M+H-H2O]+ 354.01376 171.0
[M+HCOO]- 416.01470 180.8
[M+CH3COO]- 430.03035 185.9
[M+Na-2H]- 391.99117 178.5
[M]+ 371.01595 183.3
[M]- 371.01705 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.