CID 46835639

459133-69-8

Structural Information

Molecular Formula
C12H12IN3O4
SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)I
InChI
InChI=1S/C12H12IN3O4/c1-12(2,3)20-11(17)15-9-5-4-7(16(18)19)6-8(9)10(13)14-15/h4-6H,1-3H3
InChIKey
ZHDZMZIIIKQAGB-UHFFFAOYSA-N
Compound name
tert-butyl 3-iodo-5-nitroindazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

388.98724 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.99452 171.5
[M+Na]+ 411.97646 173.9
[M-H]- 387.97996 168.0
[M+NH4]+ 407.02106 182.6
[M+K]+ 427.95040 173.7
[M+H-H2O]+ 371.98450 165.5
[M+HCOO]- 433.98544 188.2
[M+CH3COO]- 448.00109 200.4
[M+Na-2H]- 409.96191 167.4
[M]+ 388.98669 172.0
[M]- 388.98779 172.0
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