CID 509836

Schembl7486262

Structural Information

Molecular Formula
C16H18FN5O4S2
SMILES
C1CC(=O)N(C1)CCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)F
InChI
InChI=1S/C16H18FN5O4S2/c17-28(25,26)12-6-4-11(5-7-12)14(24)19-16-21-20-15(27-16)18-8-2-10-22-9-1-3-13(22)23/h4-7H,1-3,8-10H2,(H,18,20)(H,19,21,24)
InChIKey
NOMNSVBCPFHZGU-UHFFFAOYSA-N
Compound name
4-[[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

427.07843 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.08571 194.2
[M+Na]+ 450.06765 201.0
[M-H]- 426.07115 199.2
[M+NH4]+ 445.11225 203.6
[M+K]+ 466.04159 195.5
[M+H-H2O]+ 410.07569 185.9
[M+HCOO]- 472.07663 204.1
[M+CH3COO]- 486.09228 222.4
[M+Na-2H]- 448.05310 192.5
[M]+ 427.07788 195.9
[M]- 427.07898 195.9
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

patents stripe