CID 5917722

Nsc679242

Structural Information

Molecular Formula
C13H14BrN3O2S2
SMILES
C1COCCN1CN2C(=O)/C(=C\C3=CC=C(S3)Br)/NC2=S
InChI
InChI=1S/C13H14BrN3O2S2/c14-11-2-1-9(21-11)7-10-12(18)17(13(20)15-10)8-16-3-5-19-6-4-16/h1-2,7H,3-6,8H2,(H,15,20)/b10-7+
InChIKey
NLPCGWGVNAPOKC-JXMROGBWSA-N
Compound name
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.97107 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.97835 166.3
[M+Na]+ 409.96029 178.9
[M-H]- 385.96379 174.5
[M+NH4]+ 405.00489 181.5
[M+K]+ 425.93423 166.2
[M+H-H2O]+ 369.96833 167.9
[M+HCOO]- 431.96927 171.7
[M+CH3COO]- 445.98492 178.5
[M+Na-2H]- 407.94574 163.0
[M]+ 386.97052 182.6
[M]- 386.97162 182.6
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.