CID 5272552

Tert-butyl [[4-[4-[[butyl(cyanomethyl)carbamoyl]amino]phenyl]thiazol-2-yl]amino] carbonate

Structural Information

Molecular Formula
C21H27N5O4S
SMILES
CCCCN(CC#N)C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NOC(=O)OC(C)(C)C
InChI
InChI=1S/C21H27N5O4S/c1-5-6-12-26(13-11-22)19(27)23-16-9-7-15(8-10-16)17-14-31-18(24-17)25-30-20(28)29-21(2,3)4/h7-10,14H,5-6,12-13H2,1-4H3,(H,23,27)(H,24,25)
InChIKey
RVYKASVLAVXKEC-UHFFFAOYSA-N
Compound name
tert-butyl [[4-[4-[[butyl(cyanomethyl)carbamoyl]amino]phenyl]-1,3-thiazol-2-yl]amino] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.17838 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.18566 215.2
[M+Na]+ 468.16760 219.6
[M-H]- 444.17110 219.8
[M+NH4]+ 463.21220 223.3
[M+K]+ 484.14154 217.6
[M+H-H2O]+ 428.17564 198.9
[M+HCOO]- 490.17658 228.6
[M+CH3COO]- 504.19223 242.7
[M+Na-2H]- 466.15305 213.1
[M]+ 445.17783 215.5
[M]- 445.17893 215.5
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.