CID 3004370

Nsc648642

Structural Information

Molecular Formula
C14H10N4O4S2
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C3C(=O)NC(=S)NC3=O
InChI
InChI=1S/C14H10N4O4S2/c1-5-2-3-6-7(4-5)24-14(15-6)18-12(22)9(19)8-10(20)16-13(23)17-11(8)21/h2-4,8H,1H3,(H,15,18,22)(H2,16,17,20,21,23)
InChIKey
IFYDAMWOEKJLSE-UHFFFAOYSA-N
Compound name
2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.01434 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.02162 177.6
[M+Na]+ 385.00356 186.5
[M-H]- 361.00706 179.0
[M+NH4]+ 380.04816 188.1
[M+K]+ 400.97750 178.9
[M+H-H2O]+ 345.01160 171.7
[M+HCOO]- 407.01254 183.1
[M+CH3COO]- 421.02819 209.0
[M+Na-2H]- 382.98901 175.8
[M]+ 362.01379 177.4
[M]- 362.01489 177.4
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.