CID 405988

Nsc723841

Structural Information

Molecular Formula
C21H24N2O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N
InChI
InChI=1S/C21H24N2O3S/c1-21(2,3)15-10-8-14(9-11-15)20(26)27-17-7-5-4-6-16(17)19(25)23-13-12-18(22)24/h4-11H,12-13H2,1-3H3,(H2,22,24)(H,23,25)
InChIKey
VRWJRMQIYLHXCJ-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-tert-butylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

384.15076 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.15804 193.6
[M+Na]+ 407.13998 197.2
[M-H]- 383.14348 199.0
[M+NH4]+ 402.18458 204.5
[M+K]+ 423.11392 192.6
[M+H-H2O]+ 367.14802 185.1
[M+HCOO]- 429.14896 208.3
[M+CH3COO]- 443.16461 223.1
[M+Na-2H]- 405.12543 191.9
[M]+ 384.15021 195.2
[M]- 384.15131 195.2
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