CID 3001924

Nsc660022

Structural Information

Molecular Formula
C13H10N4O3S
SMILES
CC1=CC2=C(C=C1)N(C(=S)N2)C=C3C(=O)NC(=O)NC3=O
InChI
InChI=1S/C13H10N4O3S/c1-6-2-3-9-8(4-6)14-13(21)17(9)5-7-10(18)15-12(20)16-11(7)19/h2-5H,1H3,(H,14,21)(H2,15,16,18,19,20)
InChIKey
BUWPJIYVJYIGCB-UHFFFAOYSA-N
Compound name
5-[(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.04736 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05464 169.6
[M+Na]+ 325.03658 181.7
[M-H]- 301.04008 169.4
[M+NH4]+ 320.08118 181.3
[M+K]+ 341.01052 172.5
[M+H-H2O]+ 285.04462 162.9
[M+HCOO]- 347.04556 178.8
[M+CH3COO]- 361.06121 179.2
[M+Na-2H]- 323.02203 168.0
[M]+ 302.04681 167.4
[M]- 302.04791 167.4
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.