CID 21482471

58297-31-7

Structural Information

Molecular Formula
C8H8N2
SMILES
C#CC1=CC(=C(C=C1)N)N
InChI
InChI=1S/C8H8N2/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H,9-10H2
InChIKey
SRWLSKLYZINFNG-UHFFFAOYSA-N
Compound name
4-ethynylbenzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

132.06874 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.076016 130.9
[M+Na]+ 155.057958 141.4
[M-H]- 131.061464 132.8
[M+NH4]+ 150.102563 149.8
[M+K]+ 171.031898 137.4
[M+H-H2O]+ 115.066000 119.6
[M+HCOO]- 177.066941 150.5
[M+CH3COO]- 191.082591 185.8
[M+Na-2H]- 153.043406 135.4
[M]+ 132.06819142 122.0
[M]- 132.06928858 122.0
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