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]+ 317.106676 172.4
[M+Na]+ 339.088618 183.2
[M-H]- 315.092124 178.7
[M+NH4]+ 334.133223 188.1
[M+K]+ 355.062558 174.7
[M+H-H2O]+ 299.096660 169.6
[M+HCOO]- 361.097601 190.3
[M+CH3COO]- 375.113251 202.2
[M+Na-2H]- 337.074066 173.4
[M]+ 316.09885142 176.9
[M]- 316.09994858 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.