CID 5272375

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

Structural Information

Molecular Formula
C23H25ClN4O3S
SMILES
CC(C)(C)OC(=O)N(CC1=CC=C(C=C1)Cl)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C23H25ClN4O3S/c1-23(2,3)31-22(30)28(12-15-4-8-17(24)9-5-15)13-20(29)26-18-10-6-16(7-11-18)19-14-32-21(25)27-19/h4-11,14H,12-13H2,1-3H3,(H2,25,27)(H,26,29)
InChIKey
YPGLOPGIIVQTPO-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.13358 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.14086 214.0
[M+Na]+ 495.12280 218.8
[M-H]- 471.12630 223.6
[M+NH4]+ 490.16740 223.2
[M+K]+ 511.09674 213.9
[M+H-H2O]+ 455.13084 205.1
[M+HCOO]- 517.13178 226.9
[M+CH3COO]- 531.14743 239.5
[M+Na-2H]- 493.10825 212.3
[M]+ 472.13303 219.8
[M]- 472.13413 219.8
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.