CID 3575112

453555-03-8

Structural Information

Molecular Formula
C16H18N6O2S2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)SC3=NN=C(S3)N
InChI
InChI=1S/C16H18N6O2S2/c1-9-12(14(24)22(21(9)3)11-7-5-4-6-8-11)18-13(23)10(2)25-16-20-19-15(17)26-16/h4-8,10H,1-3H3,(H2,17,19)(H,18,23)
InChIKey
SSBKHOFUKIKJGH-UHFFFAOYSA-N
Compound name
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.09326 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10054 187.5
[M+Na]+ 413.08248 198.8
[M-H]- 389.08598 194.4
[M+NH4]+ 408.12708 198.2
[M+K]+ 429.05642 192.1
[M+H-H2O]+ 373.09052 180.0
[M+HCOO]- 435.09146 200.4
[M+CH3COO]- 449.10711 197.7
[M+Na-2H]- 411.06793 183.6
[M]+ 390.09271 193.3
[M]- 390.09381 193.3
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.