CID 135560366

Hydrazinecarbothioamide, n-phenyl-2-(1h-pyrrol-2-ylmethylene)-

Structural Information

Molecular Formula
C12H12N4S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CN2
InChI
InChI=1S/C12H12N4S/c17-12(15-10-5-2-1-3-6-10)16-14-9-11-7-4-8-13-11/h1-9,13H,(H2,15,16,17)/b14-9+
InChIKey
JOHDDABCJDTKEN-NTEUORMPSA-N
Compound name
1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.07826 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.085536 152.3
[M+Na]+ 267.067478 158.3
[M-H]- 243.070984 157.8
[M+NH4]+ 262.112083 169.5
[M+K]+ 283.041418 153.1
[M+H-H2O]+ 227.075520 144.1
[M+HCOO]- 289.076461 174.2
[M+CH3COO]- 303.092111 194.3
[M+Na-2H]- 265.052926 156.6
[M]+ 244.07771142 150.0
[M]- 244.07880858 150.0
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

No patent data available for this compound.