CID 108255

1,3,3-trimethyl-5(6)-nitro-1-(4-nitrophenyl)indane

Structural Information

Molecular Formula
C18H18N2O4
SMILES
CC1(CC(C2=C1C=C(C=C2)[N+](=O)[O-])(C)C3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C18H18N2O4/c1-17(2)11-18(3,12-4-6-13(7-5-12)19(21)22)15-9-8-14(20(23)24)10-16(15)17/h4-10H,11H2,1-3H3
InChIKey
SNODYNVSSVPIFV-UHFFFAOYSA-N
Compound name
1,3,3-trimethyl-5-nitro-1-(4-nitrophenyl)-2H-indene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

326.12665 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.133926 176.8
[M+Na]+ 349.115868 183.2
[M-H]- 325.119374 184.5
[M+NH4]+ 344.160473 195.0
[M+K]+ 365.089808 171.5
[M+H-H2O]+ 309.123910 179.1
[M+HCOO]- 371.124851 199.6
[M+CH3COO]- 385.140501 199.3
[M+Na-2H]- 347.101316 184.4
[M]+ 326.12610142 174.8
[M]- 326.12719858 174.8
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

patents stripe