CID 8893252

875160-19-3

Structural Information

Molecular Formula
C12H12N6OS
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=S)N=NN3
InChI
InChI=1S/C12H12N6OS/c1-8-10(17-12(20)13-14-15-17)11(19)18(16(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15,20)
InChIKey
BAQBOTGOCYGUSO-UHFFFAOYSA-N
Compound name
1,5-dimethyl-2-phenyl-4-(5-sulfanylidene-2H-tetrazol-1-yl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0793 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08658 164.8
[M+Na]+ 311.06852 180.2
[M-H]- 287.07202 168.9
[M+NH4]+ 306.11312 177.0
[M+K]+ 327.04246 172.9
[M+H-H2O]+ 271.07656 156.3
[M+HCOO]- 333.07750 180.6
[M+CH3COO]- 347.09315 176.9
[M+Na-2H]- 309.05397 163.2
[M]+ 288.07875 169.3
[M]- 288.07985 169.3
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.