CID 3739776

Nsc641823

Structural Information

Molecular Formula
C11H10N6O3S
SMILES
C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)[N+](=O)[O-])NNC(=S)N
InChI
InChI=1S/C11H10N6O3S/c12-11(21)15-14-9-8(17(19)20)6-13-16(10(9)18)7-4-2-1-3-5-7/h1-6,14H,(H3,12,15,21)
InChIKey
AVBJPJPGRCYLFL-UHFFFAOYSA-N
Compound name
[(5-nitro-3-oxo-2-phenylpyridazin-4-yl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0535 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06078 159.4
[M+Na]+ 329.04272 165.5
[M-H]- 305.04622 163.6
[M+NH4]+ 324.08732 169.6
[M+K]+ 345.01666 156.1
[M+H-H2O]+ 289.05076 154.5
[M+HCOO]- 351.05170 179.7
[M+CH3COO]- 365.06735 201.6
[M+Na-2H]- 327.02817 166.4
[M]+ 306.05295 155.8
[M]- 306.05405 155.8
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.