CID 5272426

Carbamic acid, [2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl](2,2-dimethylpropyl)-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C21H30N4O3S
SMILES
CC(C)(C)CN(CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H30N4O3S/c1-20(2,3)13-25(19(27)28-21(4,5)6)11-17(26)23-15-9-7-14(8-10-15)16-12-29-18(22)24-16/h7-10,12H,11,13H2,1-6H3,(H2,22,24)(H,23,26)
InChIKey
PMSKPAXTSDVZHP-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(2,2-dimethylpropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.20386 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.21114 203.8
[M+Na]+ 441.19308 207.0
[M-H]- 417.19658 209.9
[M+NH4]+ 436.23768 214.6
[M+K]+ 457.16702 204.9
[M+H-H2O]+ 401.20112 195.4
[M+HCOO]- 463.20206 218.9
[M+CH3COO]- 477.21771 232.8
[M+Na-2H]- 439.17853 202.7
[M]+ 418.20331 207.9
[M]- 418.20441 207.9
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

No patent data available for this compound.