CID 122190591

1809031-84-2

Structural Information

Molecular Formula
C14H9IN4O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CN(N=N2)C3=CC(=CC=C3)I
InChI
InChI=1S/C14H9IN4O2/c15-11-4-2-5-12(8-11)18-9-14(16-17-18)10-3-1-6-13(7-10)19(20)21/h1-9H
InChIKey
LSVWEYNSNZJEGB-UHFFFAOYSA-N
Compound name
1-(3-iodophenyl)-4-(3-nitrophenyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

391.97702 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.98430 169.9
[M+Na]+ 414.96624 171.0
[M-H]- 390.96974 169.2
[M+NH4]+ 410.01084 177.4
[M+K]+ 430.94018 168.1
[M+H-H2O]+ 374.97428 160.2
[M+HCOO]- 436.97522 187.8
[M+CH3COO]- 450.99087 201.5
[M+Na-2H]- 412.95169 165.4
[M]+ 391.97647 165.6
[M]- 391.97757 165.6
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