CID 3056375

73758-36-8

Structural Information

Molecular Formula
C13H17N3O6
SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)NCC
InChI
InChI=1S/C13H17N3O6/c1-4-8(3)10-6-9(15(18)19)7-11(16(20)21)12(10)22-13(17)14-5-2/h6-8H,4-5H2,1-3H3,(H,14,17)
InChIKey
OMLPCLNQAATCEG-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-4,6-dinitrophenyl) N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11172 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.118996 169.8
[M+Na]+ 334.100938 173.9
[M-H]- 310.104444 173.3
[M+NH4]+ 329.145543 196.8
[M+K]+ 350.074878 165.0
[M+H-H2O]+ 294.108980 171.5
[M+HCOO]- 356.109921 205.6
[M+CH3COO]- 370.125571 197.9
[M+Na-2H]- 332.086386 174.3
[M]+ 311.11117142 169.1
[M]- 311.11226858 169.1
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.