CID 11816136

Tert-butyl (2e)-3-nitroprop-2-enoate

Structural Information

Molecular Formula
C7H11NO4
SMILES
CC(C)(C)OC(=O)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C7H11NO4/c1-7(2,3)12-6(9)4-5-8(10)11/h4-5H,1-3H3/b5-4+
InChIKey
JXMIXAAMUKBEMD-SNAWJCMRSA-N
Compound name
tert-butyl (E)-3-nitroprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

173.0688 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.07608 135.4
[M+Na]+ 196.05802 142.5
[M-H]- 172.06152 136.2
[M+NH4]+ 191.10262 155.3
[M+K]+ 212.03196 138.8
[M+H-H2O]+ 156.06606 136.0
[M+HCOO]- 218.06700 158.7
[M+CH3COO]- 232.08265 172.0
[M+Na-2H]- 194.04347 142.9
[M]+ 173.06825 136.1
[M]- 173.06935 136.1
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