CID 5836747

2-(4-(3-bromophenyl)-1,3-thiazol-2-yl)-3-(2-nitrophenyl)acrylonitrile

Structural Information

Molecular Formula
C18H10BrN3O2S
SMILES
C1=CC=C(C(=C1)/C=C(\C#N)/C2=NC(=CS2)C3=CC(=CC=C3)Br)[N+](=O)[O-]
InChI
InChI=1S/C18H10BrN3O2S/c19-15-6-3-5-12(9-15)16-11-25-18(21-16)14(10-20)8-13-4-1-2-7-17(13)22(23)24/h1-9,11H/b14-8+
InChIKey
LIOAJWJKXMHRCJ-RIYZIHGNSA-N
Compound name
(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.9677 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.97498 193.0
[M+Na]+ 433.95692 205.3
[M-H]- 409.96042 200.9
[M+NH4]+ 429.00152 205.5
[M+K]+ 449.93086 187.0
[M+H-H2O]+ 393.96496 187.4
[M+HCOO]- 455.96590 208.1
[M+CH3COO]- 469.98155 218.6
[M+Na-2H]- 431.94237 194.3
[M]+ 410.96715 204.4
[M]- 410.96825 204.4
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.