CID 1550853

2-(2-nitroprop-1-en-1-yl)thiophene

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C/C(=C\C1=CC=CS1)/[N+](=O)[O-]
InChI
InChI=1S/C7H7NO2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-5H,1H3/b6-5+
InChIKey
HMPLFCAOIJOKGX-AATRIKPKSA-N
Compound name
2-[(E)-2-nitroprop-1-enyl]thiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

25
Patents

169.01974 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 135.2
[M+Na]+ 192.00896 142.5
[M-H]- 168.01246 139.3
[M+NH4]+ 187.05356 157.0
[M+K]+ 207.98290 136.5
[M+H-H2O]+ 152.01700 134.4
[M+HCOO]- 214.01794 156.0
[M+CH3COO]- 228.03359 169.7
[M+Na-2H]- 189.99441 138.5
[M]+ 169.01919 134.2
[M]- 169.02029 134.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe