CID 6479389

Chembl131218

Structural Information

Molecular Formula
C19H17FN4O2S
SMILES
CN(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC(=CC=C3)F)N=C1N
InChI
InChI=1S/C19H17FN4O2S/c1-4-6-16(13-7-5-8-15(20)11-13)14-9-10-17-18(12-14)24(19(21)22-17)27(25,26)23(2)3/h1,5-12H,2-3H3,(H2,21,22)/b16-6+
InChIKey
IJQSNJZOVQOJSI-OMCISZLKSA-N
Compound name
2-amino-6-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-N,N-dimethylbenzimidazole-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.10562 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11290 201.0
[M+Na]+ 407.09484 212.4
[M-H]- 383.09834 203.6
[M+NH4]+ 402.13944 211.3
[M+K]+ 423.06878 204.9
[M+H-H2O]+ 367.10288 185.4
[M+HCOO]- 429.10382 211.0
[M+CH3COO]- 443.11947 227.5
[M+Na-2H]- 405.08029 199.0
[M]+ 384.10507 197.9
[M]- 384.10617 197.9
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.