CID 4431526

132666-70-7

Structural Information

Molecular Formula
C9H5N5O6S
SMILES
C1=CSC(=N1)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H5N5O6S/c15-12(16)5-3-6(13(17)18)8(7(4-5)14(19)20)11-9-10-1-2-21-9/h1-4H,(H,10,11)
InChIKey
CGNGYJCZWPVCSU-UHFFFAOYSA-N
Compound name
N-(2,4,6-trinitrophenyl)-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.99606 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.00334 166.8
[M+Na]+ 333.98528 169.6
[M-H]- 309.98878 172.1
[M+NH4]+ 329.02988 176.9
[M+K]+ 349.95922 154.7
[M+H-H2O]+ 293.99332 170.4
[M+HCOO]- 355.99426 187.6
[M+CH3COO]- 370.00991 189.0
[M+Na-2H]- 331.97073 175.7
[M]+ 310.99551 160.7
[M]- 310.99661 160.7
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.