CID 138031204

2249490-80-8

Structural Information

Molecular Formula
C19H17FN4O3S
SMILES
C1CN2C(=NN=C2CC3=CC=CC=C3)CN1C(=O)C4=CC=C(C=C4)S(=O)(=O)F
InChI
InChI=1S/C19H17FN4O3S/c20-28(26,27)16-8-6-15(7-9-16)19(25)23-10-11-24-17(21-22-18(24)13-23)12-14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKey
VWNXWQTVWRECQE-UHFFFAOYSA-N
Compound name
4-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.10052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10780 192.9
[M+Na]+ 423.08974 201.5
[M-H]- 399.09324 197.2
[M+NH4]+ 418.13434 201.2
[M+K]+ 439.06368 195.1
[M+H-H2O]+ 383.09778 182.1
[M+HCOO]- 445.09872 202.0
[M+CH3COO]- 459.11437 201.1
[M+Na-2H]- 421.07519 193.6
[M]+ 400.09997 193.3
[M]- 400.10107 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.