CID 6066517

Nsc635432

Structural Information

Molecular Formula
C16H11N7O4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)C3/C(=N/NC(=O)NN)/C(=O)N(C(=O)C3=O)C4=NC=CS4
InChI
InChI=1S/C16H11N7O4S2/c17-20-15(27)22-21-10-9(12-19-7-3-1-2-4-8(7)29-12)11(24)14(26)23(13(10)25)16-18-5-6-28-16/h1-6,9H,17H2,(H2,20,22,27)/b21-10-
InChIKey
JBXLDEHZMQEVHG-FBHDLOMBSA-N
Compound name
1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-2,5,6-trioxo-1-(1,3-thiazol-2-yl)piperidin-3-ylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0314 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.03868 192.1
[M+Na]+ 452.02062 201.4
[M-H]- 428.02412 201.1
[M+NH4]+ 447.06522 202.7
[M+K]+ 467.99456 195.3
[M+H-H2O]+ 412.02866 185.0
[M+HCOO]- 474.02960 207.1
[M+CH3COO]- 488.04525 201.5
[M+Na-2H]- 450.00607 193.2
[M]+ 429.03085 194.6
[M]- 429.03195 194.6
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.