CID 3056375

2-sec-butyl-4,6-dinitrophenyl-n-ethylcarbamate

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]+ 312.11900 169.8
[M+Na]+ 334.10094 173.9
[M-H]- 310.10444 173.3
[M+NH4]+ 329.14554 196.8
[M+K]+ 350.07488 165.0
[M+H-H2O]+ 294.10898 171.5
[M+HCOO]- 356.10992 205.6
[M+CH3COO]- 370.12557 197.9
[M+Na-2H]- 332.08639 174.3
[M]+ 311.11117 169.1
[M]- 311.11227 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.