CID 388541

Nsc683519

Structural Information

Molecular Formula
C19H16BrN2S
SMILES
C1CC[N+](=C2C3=CC=CN3C4=C2SC=C4C5=CC=C(C=C5)Br)C1
InChI
InChI=1S/C19H16BrN2S/c20-14-7-5-13(6-8-14)15-12-23-19-17(15)22-11-3-4-16(22)18(19)21-9-1-2-10-21/h3-8,11-12H,1-2,9-10H2/q+1
InChIKey
OUHGUPLSWMCYNJ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-8-pyrrolidin-1-ium-1-ylidenethieno[2,3-b]pyrrolizine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.02176 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.02904 187.4
[M+Na]+ 406.01098 202.7
[M-H]- 382.01448 202.1
[M+NH4]+ 401.05558 210.7
[M+K]+ 421.98492 187.0
[M+H-H2O]+ 366.01902 192.2
[M+HCOO]- 428.01996 204.7
[M+CH3COO]- 442.03561 201.9
[M+Na-2H]- 403.99643 186.4
[M]+ 383.02121 208.0
[M]- 383.02231 208.0
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

No patent data available for this compound.