CID 122129708

2057506-89-3

Structural Information

Molecular Formula
C6H7IN2
SMILES
C1CC2=C(C=NN2C1)I
InChI
InChI=1S/C6H7IN2/c7-5-4-8-9-3-1-2-6(5)9/h4H,1-3H2
InChIKey
QMOBFGMPECXXQI-UHFFFAOYSA-N
Compound name
3-iodo-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

233.9654 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.972676 123.9
[M+Na]+ 256.954618 126.6
[M-H]- 232.958124 119.3
[M+NH4]+ 251.999223 143.1
[M+K]+ 272.928558 131.0
[M+H-H2O]+ 216.962660 114.4
[M+HCOO]- 278.963601 141.9
[M+CH3COO]- 292.979251 134.5
[M+Na-2H]- 254.940066 118.3
[M]+ 233.96485142 120.9
[M]- 233.96594858 120.9
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