CID 43704

Nitrothal-isopropyl

Structural Information

Molecular Formula
C14H17NO6
SMILES
CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C
InChI
InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3
InChIKey
VJAWBEFMCIINFU-UHFFFAOYSA-N
Compound name
dipropan-2-yl 5-nitrobenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

21915
Patents

295.1056 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.112876 164.4
[M+Na]+ 318.094818 169.6
[M-H]- 294.098324 168.0
[M+NH4]+ 313.139423 178.7
[M+K]+ 334.068758 165.9
[M+H-H2O]+ 278.102860 162.4
[M+HCOO]- 340.103801 185.7
[M+CH3COO]- 354.119451 198.0
[M+Na-2H]- 316.080266 165.3
[M]+ 295.10505142 167.2
[M]- 295.10614858 167.2
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