CID 47002226

19580-41-7

Structural Information

Molecular Formula
C9H11ClN2O2S
SMILES
C1=CSC(=C1)/C(=N/OC(=O)CCCCl)/N
InChI
InChI=1S/C9H11ClN2O2S/c10-5-1-4-8(13)14-12-9(11)7-3-2-6-15-7/h2-3,6H,1,4-5H2,(H2,11,12)
InChIKey
GZVDRZSHXMCMKH-UHFFFAOYSA-N
Compound name
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-chlorobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.02298 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.030256 154.7
[M+Na]+ 269.012198 161.6
[M-H]- 245.015704 159.2
[M+NH4]+ 264.056803 174.8
[M+K]+ 284.986138 158.1
[M+H-H2O]+ 229.020240 148.9
[M+HCOO]- 291.021181 171.7
[M+CH3COO]- 305.036831 193.2
[M+Na-2H]- 266.997646 154.8
[M]+ 246.02243142 158.8
[M]- 246.02352858 158.8
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

No patent data available for this compound.