CID 402926

Nsc717339

Structural Information

Molecular Formula
C14H17ClN2O4S
SMILES
C1=CC=C(C(=C1)C(=O)NCC(=O)N)SC(=O)OCCCCCl
InChI
InChI=1S/C14H17ClN2O4S/c15-7-3-4-8-21-14(20)22-11-6-2-1-5-10(11)13(19)17-9-12(16)18/h1-2,5-6H,3-4,7-9H2,(H2,16,18)(H,17,19)
InChIKey
AUDULJYABKQVQB-UHFFFAOYSA-N
Compound name
4-chlorobutyl [2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

344.05975 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06703 176.8
[M+Na]+ 367.04897 181.5
[M-H]- 343.05247 179.3
[M+NH4]+ 362.09357 190.3
[M+K]+ 383.02291 176.9
[M+H-H2O]+ 327.05701 170.3
[M+HCOO]- 389.05795 189.7
[M+CH3COO]- 403.07360 210.5
[M+Na-2H]- 365.03442 175.2
[M]+ 344.05920 182.0
[M]- 344.06030 182.0
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