CID 3092529

300686-01-5

Structural Information

Molecular Formula
C5H6N4S
SMILES
C1=NN=C(S1)NCCC#N
InChI
InChI=1S/C5H6N4S/c6-2-1-3-7-5-9-8-4-10-5/h4H,1,3H2,(H,7,9)
InChIKey
XBDWCFOFPCHOME-UHFFFAOYSA-N
Compound name
3-(1,3,4-thiadiazol-2-ylamino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

154.03131 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03859 129.7
[M+Na]+ 177.02053 139.9
[M-H]- 153.02403 130.8
[M+NH4]+ 172.06513 147.9
[M+K]+ 192.99447 138.4
[M+H-H2O]+ 137.02857 115.6
[M+HCOO]- 199.02951 145.7
[M+CH3COO]- 213.04516 187.6
[M+Na-2H]- 175.00598 134.1
[M]+ 154.03076 126.0
[M]- 154.03186 126.0
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