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]+ 327.13393 176.8
[M+Na]+ 349.11587 183.2
[M-H]- 325.11937 184.5
[M+NH4]+ 344.16047 195.0
[M+K]+ 365.08981 171.5
[M+H-H2O]+ 309.12391 179.1
[M+HCOO]- 371.12485 199.6
[M+CH3COO]- 385.14050 199.3
[M+Na-2H]- 347.10132 184.4
[M]+ 326.12610 174.8
[M]- 326.12720 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