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]+ 170.027016 135.2
[M+Na]+ 192.008958 142.5
[M-H]- 168.012464 139.3
[M+NH4]+ 187.053563 157.0
[M+K]+ 207.982898 136.5
[M+H-H2O]+ 152.017000 134.4
[M+HCOO]- 214.017941 156.0
[M+CH3COO]- 228.033591 169.7
[M+Na-2H]- 189.994406 138.5
[M]+ 169.01919142 134.2
[M]- 169.02028858 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