CID 353886

Nsc603451

Structural Information

Molecular Formula
C9H9N3O3S
SMILES
CS=1(=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1)C
InChI
InChI=1S/C9H9N3O3S/c1-16(2)10-8-4-3-6(12(14)15)5-7(8)9(13)11-16/h3-5H,1-2H3
InChIKey
PINPVUYSAWWPHU-UHFFFAOYSA-N
Compound name
3,3-dimethyl-8-nitro-3lambda6-thia-2,4-diazabicyclo[4.4.0]deca-1(6),2,3,7,9-pentaen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.03647 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.04375 143.4
[M+Na]+ 262.02569 154.2
[M-H]- 238.02919 146.5
[M+NH4]+ 257.07029 161.4
[M+K]+ 277.99963 146.7
[M+H-H2O]+ 222.03373 141.3
[M+HCOO]- 284.03467 161.4
[M+CH3COO]- 298.05032 183.5
[M+Na-2H]- 260.01114 153.0
[M]+ 239.03592 145.7
[M]- 239.03702 145.7
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.