CID 10112302

Schembl6815525

Structural Information

Molecular Formula
C21H22FN5OS
SMILES
CC(C)(C)N1C=CN=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C21H22FN5OS/c1-21(2,3)27-13-12-23-19(27)26-20(29)25-15-10-8-14(9-11-15)24-18(28)16-6-4-5-7-17(16)22/h4-13H,1-3H3,(H,24,28)(H2,23,25,26,29)
InChIKey
RYVFHKPMWROSQN-UHFFFAOYSA-N
Compound name
N-[4-[(1-tert-butylimidazol-2-yl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

411.15292 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.16020 197.5
[M+Na]+ 434.14214 203.3
[M-H]- 410.14564 203.9
[M+NH4]+ 429.18674 206.9
[M+K]+ 450.11608 196.7
[M+H-H2O]+ 394.15018 187.1
[M+HCOO]- 456.15112 213.2
[M+CH3COO]- 470.16677 228.6
[M+Na-2H]- 432.12759 197.8
[M]+ 411.15237 196.9
[M]- 411.15347 196.9
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