CID 11499

Trolnitrate

Structural Information

Molecular Formula
C6H12N4O9
SMILES
C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
InChI
InChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2
InChIKey
HWKQNAWCHQMZHK-UHFFFAOYSA-N
Compound name
2-[bis(2-nitrooxyethyl)amino]ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

4298
Patents

284.06042 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06770 195.1
[M+Na]+ 307.04964 201.9
[M-H]- 283.05314 200.0
[M+NH4]+ 302.09424 204.0
[M+K]+ 323.02358 197.1
[M+H-H2O]+ 267.05768 175.9
[M+HCOO]- 329.05862 207.6
[M+CH3COO]- 343.07427 188.9
[M+Na-2H]- 305.03509 190.4
[M]+ 284.05987 185.4
[M]- 284.06097 185.4
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