CID 135450440

Nsc666387

Structural Information

Molecular Formula
C13H13N5O3S
SMILES
CC(=O)N/N=C/1\NN(C2(S1)C3=CC=CC=C3NC2=O)C(=O)C
InChI
InChI=1S/C13H13N5O3S/c1-7(19)15-16-12-17-18(8(2)20)13(22-12)9-5-3-4-6-10(9)14-11(13)21/h3-6H,1-2H3,(H,14,21)(H,15,19)(H,16,17)
InChIKey
KZOZHYGVWZQIQT-UHFFFAOYSA-N
Compound name
N-[(E)-(4-acetyl-2'-oxospiro[1,3,4-thiadiazolidine-5,3'-1H-indole]-2-ylidene)amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0739 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.08118 169.9
[M+Na]+ 342.06312 178.0
[M-H]- 318.06662 172.1
[M+NH4]+ 337.10772 186.6
[M+K]+ 358.03706 173.7
[M+H-H2O]+ 302.07116 164.0
[M+HCOO]- 364.07210 182.8
[M+CH3COO]- 378.08775 203.7
[M+Na-2H]- 340.04857 170.3
[M]+ 319.07335 168.6
[M]- 319.07445 168.6
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.