CID 16077687

2-[2-[(3-chlorophenyl)methyl]-7-methyl-1,1,3-trioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-4-yl]acetonitrile

Structural Information

Molecular Formula
C14H12ClN5O3S
SMILES
CN1C2=C(C=N1)N(C(=O)N(S2(=O)=O)CC3=CC(=CC=C3)Cl)CC#N
InChI
InChI=1S/C14H12ClN5O3S/c1-18-13-12(8-17-18)19(6-5-16)14(21)20(24(13,22)23)9-10-3-2-4-11(15)7-10/h2-4,7-8H,6,9H2,1H3
InChIKey
FZIHTIMUVXPBMF-UHFFFAOYSA-N
Compound name
2-[2-[(3-chlorophenyl)methyl]-7-methyl-1,1,3-trioxopyrazolo[4,3-e][1,2,4]thiadiazin-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.03494 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.04222 179.0
[M+Na]+ 388.02416 193.6
[M-H]- 364.02766 181.1
[M+NH4]+ 383.06876 191.1
[M+K]+ 403.99810 186.0
[M+H-H2O]+ 348.03220 164.6
[M+HCOO]- 410.03314 184.5
[M+CH3COO]- 424.04879 188.0
[M+Na-2H]- 386.00961 179.1
[M]+ 365.03439 179.6
[M]- 365.03549 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.