CID 5911255

Nsc679243

Structural Information

Molecular Formula
C14H16BrN3OS2
SMILES
C1CCN(CC1)CN2C(=O)/C(=C\C3=CC=C(S3)Br)/NC2=S
InChI
InChI=1S/C14H16BrN3OS2/c15-12-5-4-10(21-12)8-11-13(19)18(14(20)16-11)9-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,16,20)/b11-8+
InChIKey
HDMXDTZBZUFELG-DHZHZOJOSA-N
Compound name
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.99182 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.99910 167.5
[M+Na]+ 407.98104 179.8
[M-H]- 383.98454 175.0
[M+NH4]+ 403.02564 184.0
[M+K]+ 423.95498 165.7
[M+H-H2O]+ 367.98908 168.7
[M+HCOO]- 429.99002 173.0
[M+CH3COO]- 444.00567 179.4
[M+Na-2H]- 405.96649 163.3
[M]+ 384.99127 182.6
[M]- 384.99237 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.