CID 45077572

40142-85-6

Structural Information

Molecular Formula
C10H7N3S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CNN=C3
InChI
InChI=1S/C10H7N3S/c1-2-4-9-8(3-1)13-10(14-9)7-5-11-12-6-7/h1-6H,(H,11,12)
InChIKey
FIDWSDWHERQYDU-UHFFFAOYSA-N
Compound name
2-(1H-pyrazol-4-yl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

201.03607 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.043346 138.9
[M+Na]+ 224.025288 151.6
[M-H]- 200.028794 143.2
[M+NH4]+ 219.069893 159.2
[M+K]+ 239.999228 146.8
[M+H-H2O]+ 184.033330 132.3
[M+HCOO]- 246.034271 157.7
[M+CH3COO]- 260.049921 153.0
[M+Na-2H]- 222.010736 143.0
[M]+ 201.03552142 141.6
[M]- 201.03661858 141.6
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

patents stripe