CID 118971

1,3,3-trimethyl-2-methylene-5-nitroindoline

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CC1(C(=C)N(C2=C1C=C(C=C2)[N+](=O)[O-])C)C
InChI
InChI=1S/C12H14N2O2/c1-8-12(2,3)10-7-9(14(15)16)5-6-11(10)13(8)4/h5-7H,1H2,2-4H3
InChIKey
WHFGEAVJRDAMNU-UHFFFAOYSA-N
Compound name
1,3,3-trimethyl-2-methylidene-5-nitroindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

218.10553 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.112806 145.9
[M+Na]+ 241.094748 155.9
[M-H]- 217.098254 150.2
[M+NH4]+ 236.139353 168.0
[M+K]+ 257.068688 148.6
[M+H-H2O]+ 201.102790 145.5
[M+HCOO]- 263.103731 168.7
[M+CH3COO]- 277.119381 185.2
[M+Na-2H]- 239.080196 152.3
[M]+ 218.10498142 145.5
[M]- 218.10607858 145.5
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