CID 402927

Nsc717340

Structural Information

Molecular Formula
C18H25ClN2O4S
SMILES
CCC(C)C(C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)OCCCCCl
InChI
InChI=1S/C18H25ClN2O4S/c1-3-12(2)15(16(20)22)21-17(23)13-8-4-5-9-14(13)26-18(24)25-11-7-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H2,20,22)(H,21,23)
InChIKey
MWJDRBMLEYTGCS-UHFFFAOYSA-N
Compound name
4-chlorobutyl [2-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]phenyl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

400.12234 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12962 194.3
[M+Na]+ 423.11156 196.6
[M-H]- 399.11506 196.2
[M+NH4]+ 418.15616 205.3
[M+K]+ 439.08550 192.4
[M+H-H2O]+ 383.11960 187.4
[M+HCOO]- 445.12054 203.8
[M+CH3COO]- 459.13619 224.1
[M+Na-2H]- 421.09701 188.7
[M]+ 400.12179 199.8
[M]- 400.12289 199.8
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

patents stripe