CID 11602696

4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one

Structural Information

Molecular Formula
C16H20N4O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2C3=C(N(N=C3)C)S(=O)(=O)NC2=O
InChI
InChI=1S/C16H20N4O3S/c1-16(2,3)12-7-5-11(6-8-12)10-20-13-9-17-19(4)14(13)24(22,23)18-15(20)21/h5-9H,10H2,1-4H3,(H,18,21)
InChIKey
HYJBCWPOLRABLP-UHFFFAOYSA-N
Compound name
4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,3-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13288 182.7
[M+Na]+ 371.11482 193.8
[M-H]- 347.11832 184.7
[M+NH4]+ 366.15942 195.8
[M+K]+ 387.08876 188.1
[M+H-H2O]+ 331.12286 175.5
[M+HCOO]- 393.12380 191.9
[M+CH3COO]- 407.13945 207.7
[M+Na-2H]- 369.10027 183.9
[M]+ 348.12505 185.8
[M]- 348.12615 185.8
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.