CID 7018683

956393-22-9

Structural Information

Molecular Formula
C8H11N7O2S
SMILES
CC1=C(C(=NN1CSC2=NN=CN2N)C)[N+](=O)[O-]
InChI
InChI=1S/C8H11N7O2S/c1-5-7(15(16)17)6(2)14(12-5)4-18-8-11-10-3-13(8)9/h3H,4,9H2,1-2H3
InChIKey
TUYYUVQTBOLBSV-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0695 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07678 154.5
[M+Na]+ 292.05872 165.8
[M-H]- 268.06222 157.5
[M+NH4]+ 287.10332 167.9
[M+K]+ 308.03266 158.0
[M+H-H2O]+ 252.06676 150.5
[M+HCOO]- 314.06770 173.7
[M+CH3COO]- 328.08335 192.0
[M+Na-2H]- 290.04417 157.8
[M]+ 269.06895 156.7
[M]- 269.07005 156.7
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.