CID 504513

Schembl12051477

Structural Information

Molecular Formula
C19H29N3O3S
SMILES
CC(C)(C)CC(C)(C)NC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N
InChI
InChI=1S/C19H29N3O3S/c1-18(2,3)12-19(4,5)22-17(25)26-14-9-7-6-8-13(14)16(24)21-11-10-15(20)23/h6-9H,10-12H2,1-5H3,(H2,20,23)(H,21,24)(H,22,25)
InChIKey
XBJYNKLCCRGNMZ-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

379.19296 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.20024 193.3
[M+Na]+ 402.18218 195.0
[M-H]- 378.18568 195.0
[M+NH4]+ 397.22678 204.2
[M+K]+ 418.15612 191.8
[M+H-H2O]+ 362.19022 185.6
[M+HCOO]- 424.19116 206.4
[M+CH3COO]- 438.20681 225.0
[M+Na-2H]- 400.16763 192.2
[M]+ 379.19241 194.7
[M]- 379.19351 194.7
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