CID 5926252

Nsc623763

Structural Information

Molecular Formula
C13H12N6O3S
SMILES
C1/C(=N\NC(=O)NN)/C(C(=O)C(=O)N1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H12N6O3S/c14-17-13(22)19-18-7-5-15-11(21)10(20)9(7)12-16-6-3-1-2-4-8(6)23-12/h1-4,9H,5,14H2,(H,15,21)(H2,17,19,22)/b18-7+
InChIKey
YWYLWUQLRABBMJ-CNHKJKLMSA-N
Compound name
1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.06915 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07643 168.6
[M+Na]+ 355.05837 175.9
[M-H]- 331.06187 173.7
[M+NH4]+ 350.10297 181.6
[M+K]+ 371.03231 170.7
[M+H-H2O]+ 315.06641 160.4
[M+HCOO]- 377.06735 187.1
[M+CH3COO]- 391.08300 213.8
[M+Na-2H]- 353.04382 172.1
[M]+ 332.06860 166.3
[M]- 332.06970 166.3
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.