CID 3001168

149486-03-3

Structural Information

Molecular Formula
C12H12N6S2
SMILES
C1=CC=C(C(=C1)CCNC(=S)NC2=NC=CS2)N=[N+]=[N-]
InChI
InChI=1S/C12H12N6S2/c13-18-17-10-4-2-1-3-9(10)5-6-14-11(19)16-12-15-7-8-20-12/h1-4,7-8H,5-6H2,(H2,14,15,16,19)
InChIKey
ZRIKGAUBWSWRSY-UHFFFAOYSA-N
Compound name
1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

304.0565 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06378 159.3
[M+Na]+ 327.04572 164.7
[M-H]- 303.04922 166.7
[M+NH4]+ 322.09032 174.4
[M+K]+ 343.01966 154.0
[M+H-H2O]+ 287.05376 154.2
[M+HCOO]- 349.05470 180.1
[M+CH3COO]- 363.07035 206.0
[M+Na-2H]- 325.03117 165.7
[M]+ 304.05595 156.3
[M]- 304.05705 156.3
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