CID 3007720

Schembl8680133

Structural Information

Molecular Formula
C19H17N3O5
SMILES
CC1(C2=C(C=CC(=C2)[N+](=O)[O-])N(C13C=CC4=C(O3)C=CC(=C4)[N+](=O)[O-])C)C
InChI
InChI=1S/C19H17N3O5/c1-18(2)15-11-14(22(25)26)4-6-16(15)20(3)19(18)9-8-12-10-13(21(23)24)5-7-17(12)27-19/h4-11H,1-3H3
InChIKey
WATJBQFTCSIDMV-UHFFFAOYSA-N
Compound name
1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

367.11682 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12410 184.0
[M+Na]+ 390.10604 190.8
[M-H]- 366.10954 191.1
[M+NH4]+ 385.15064 199.2
[M+K]+ 406.07998 179.9
[M+H-H2O]+ 350.11408 184.5
[M+HCOO]- 412.11502 202.4
[M+CH3COO]- 426.13067 207.1
[M+Na-2H]- 388.09149 194.3
[M]+ 367.11627 182.9
[M]- 367.11737 182.9
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