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 172.4
[M+Na]+ 339.08862 183.2
[M-H]- 315.09212 178.7
[M+NH4]+ 334.13322 188.1
[M+K]+ 355.06256 174.7
[M+H-H2O]+ 299.09666 169.6
[M+HCOO]- 361.09760 190.3
[M+CH3COO]- 375.11325 202.2
[M+Na-2H]- 337.07407 173.4
[M]+ 316.09885 176.9
[M]- 316.09995 176.9
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.