CID 65019

6-heptyne-2,5-diamine, (2r,5r)-

Structural Information

Molecular Formula
C7H14N2
SMILES
C[C@H](CC[C@H](C#C)N)N
InChI
InChI=1S/C7H14N2/c1-3-7(9)5-4-6(2)8/h1,6-7H,4-5,8-9H2,2H3/t6-,7+/m1/s1
InChIKey
QIADQCOYEFCREQ-RQJHMYQMSA-N
Compound name
(2R,5R)-hept-6-yne-2,5-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

205
Patents

126.1157 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.122976 132.3
[M+Na]+ 149.104918 139.2
[M-H]- 125.108424 130.8
[M+NH4]+ 144.149523 150.9
[M+K]+ 165.078858 138.1
[M+H-H2O]+ 109.112960 121.1
[M+HCOO]- 171.113901 148.9
[M+CH3COO]- 185.129551 187.0
[M+Na-2H]- 147.090366 133.8
[M]+ 126.11515142 123.3
[M]- 126.11624858 123.3
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