CID 3060867

Benzothiazole, 2-(3,5-dimethyl-4-(1-methylethyl)-1h-pyrazol-1-yl)-6-nitro-

Structural Information

Molecular Formula
C15H16N4O2S
SMILES
CC1=C(C(=NN1C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C)C(C)C
InChI
InChI=1S/C15H16N4O2S/c1-8(2)14-9(3)17-18(10(14)4)15-16-12-6-5-11(19(20)21)7-13(12)22-15/h5-8H,1-4H3
InChIKey
KGDXEFXYYHPMBR-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0994 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10668 169.8
[M+Na]+ 339.08862 183.9
[M+NH4]+ 334.13322 177.3
[M+K]+ 355.06256 182.0
[M-H]- 315.09212 173.6
[M+Na-2H]- 337.07407 175.1
[M]+ 316.09885 173.2
[M]- 316.09995 173.2
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.