CID 509365

Schembl7483200

Structural Information

Molecular Formula
C19H16FN5O3S2
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)S(=O)(=O)F
InChI
InChI=1S/C19H16FN5O3S2/c20-30(27,28)14-7-5-12(6-8-14)17(26)23-19-25-24-18(29-19)21-10-9-13-11-22-16-4-2-1-3-15(13)16/h1-8,11,22H,9-10H2,(H,21,24)(H,23,25,26)
InChIKey
VNRZJVXYDKQTJB-UHFFFAOYSA-N
Compound name
4-[[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

445.06787 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.07515 196.8
[M+Na]+ 468.05709 206.6
[M-H]- 444.06059 202.6
[M+NH4]+ 463.10169 206.4
[M+K]+ 484.03103 198.9
[M+H-H2O]+ 428.06513 189.3
[M+HCOO]- 490.06607 208.3
[M+CH3COO]- 504.08172 205.5
[M+Na-2H]- 466.04254 199.3
[M]+ 445.06732 200.6
[M]- 445.06842 200.6
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