CID 628367

Brn 5608328

Structural Information

Molecular Formula
C16H13N3O2S
SMILES
CC1=CC2=C(C=C1)N=C(S2)N3C4=C(C(=CC(=O)O4)C)C(=N3)C
InChI
InChI=1S/C16H13N3O2S/c1-8-4-5-11-12(6-8)22-16(17-11)19-15-14(10(3)18-19)9(2)7-13(20)21-15/h4-7H,1-3H3
InChIKey
MSRZHOGKCUNQIJ-UHFFFAOYSA-N
Compound name
3,4-dimethyl-1-(6-methyl-1,3-benzothiazol-2-yl)pyrano[2,3-c]pyrazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07285 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08013 170.5
[M+Na]+ 334.06207 187.5
[M-H]- 310.06557 179.3
[M+NH4]+ 329.10667 187.9
[M+K]+ 350.03601 182.6
[M+H-H2O]+ 294.07011 164.4
[M+HCOO]- 356.07105 189.4
[M+CH3COO]- 370.08670 185.0
[M+Na-2H]- 332.04752 172.4
[M]+ 311.07230 181.7
[M]- 311.07340 181.7
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.