CID 2735617

2646-31-3

Structural Information

Molecular Formula
C7H8BrN3S
SMILES
C1=CC(=CC=C1NC(=S)NN)Br
InChI
InChI=1S/C7H8BrN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey
ACKSCWQUPJXVIC-UHFFFAOYSA-N
Compound name
1-amino-3-(4-bromophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

244.96223 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.96951 134.9
[M+Na]+ 267.95145 144.9
[M-H]- 243.95495 140.6
[M+NH4]+ 262.99605 155.2
[M+K]+ 283.92539 131.6
[M+H-H2O]+ 227.95949 133.1
[M+HCOO]- 289.96043 153.6
[M+CH3COO]- 303.97608 192.8
[M+Na-2H]- 265.93690 140.8
[M]+ 244.96168 150.2
[M]- 244.96278 150.2
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