CID 2803668

302918-03-2

Structural Information

Molecular Formula
C11H7N3O2S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CSC(=N2)CC#N
InChI
InChI=1S/C11H7N3O2S/c12-5-4-11-13-10(7-17-11)8-2-1-3-9(6-8)14(15)16/h1-3,6-7H,4H2
InChIKey
ABKAYHUEIOAOGT-UHFFFAOYSA-N
Compound name
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.0259 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.03318 161.9
[M+Na]+ 268.01512 172.2
[M-H]- 244.01862 166.9
[M+NH4]+ 263.05972 177.3
[M+K]+ 283.98906 163.8
[M+H-H2O]+ 228.02316 151.7
[M+HCOO]- 290.02410 178.5
[M+CH3COO]- 304.03975 196.2
[M+Na-2H]- 266.00057 164.6
[M]+ 245.02535 156.9
[M]- 245.02645 156.9
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.