CID 504522

Schembl12051372

Structural Information

Molecular Formula
C15H19ClN2O4S
SMILES
CC(C)COC(=O)SC1=C(C=C(C=C1)Cl)C(=O)NCCC(=O)N
InChI
InChI=1S/C15H19ClN2O4S/c1-9(2)8-22-15(21)23-12-4-3-10(16)7-11(12)14(20)18-6-5-13(17)19/h3-4,7,9H,5-6,8H2,1-2H3,(H2,17,19)(H,18,20)
InChIKey
ZQSMOIXQWUDFQQ-UHFFFAOYSA-N
Compound name
2-methylpropyl [2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

358.0754 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08268 181.0
[M+Na]+ 381.06462 185.7
[M-H]- 357.06812 183.7
[M+NH4]+ 376.10922 194.1
[M+K]+ 397.03856 181.7
[M+H-H2O]+ 341.07266 174.8
[M+HCOO]- 403.07360 192.5
[M+CH3COO]- 417.08925 215.7
[M+Na-2H]- 379.05007 177.2
[M]+ 358.07485 186.4
[M]- 358.07595 186.4
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